1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea

C26H25ClN4O2S3 — CID 94855681

IUPAC1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)NNC(=S)Nc1ccccc1
InChIInChI=1S/C26H25ClN4O2S3/c27-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)35-24-23(20)36-26(33)31(24)13-19(32)29-30-25(34)28-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,29,32)(H2,28,30,34)/t15-,16+,20-,21-,22+/m1/s1
InChIKeyQEBFEUMRSIGSBS-LLAJYAIDSA-N
MW557.17 g/mol
LogP5.23
Rot. Bonds4

About 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea

1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea (PubChem CID 94855681) has the molecular formula C26H25ClN4O2S3 and a molecular weight of 557.17 g/mol. Its IUPAC name is 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
PubChem CID94855681
Molecular FormulaC26H25ClN4O2S3
Molecular Weight557.17 g/mol
Exact Mass556.08
IUPAC Name1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)NNC(=S)Nc1ccccc1
InChIInChI=1S/C26H25ClN4O2S3/c27-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)35-24-23(20)36-26(33)31(24)13-19(32)29-30-25(34)28-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,29,32)(H2,28,30,34)/t15-,16+,20-,21-,22+/m1/s1
InChIKeyQEBFEUMRSIGSBS-LLAJYAIDSA-N
XLogP5.23
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.17
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
CID 43842118
1-[[2-[(1S,2S,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea
CID 94855682
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 124710907
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923
2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
CID 4912731
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
CID 124769286
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
CID 124769065
2-[(1S,2R,9R,10S,11S)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-chlorophenyl)acetamide
CID 19249932
2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 19249914
2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-2-ylacetamide
CID 16557955
2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
CID 98170820
2-[(1R,2R,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
CID 98170821

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea (CID 94855681) is 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea?
The InChIKey is QEBFEUMRSIGSBS-LLAJYAIDSA-N. The full InChI is InChI=1S/C26H25ClN4O2S3/c27-17-10-8-14(9-11-17)20-21-15-6-7-16(12-15)22(21)35-24-23(20)36-26(33)31(24)13-19(32)29-30-25(34)28-18-4-2-1-3-5-18/h1-5,8-11,15-16,20-22H,6-7,12-13H2,(H,29,32)(H2,28,30,34)/t15-,16+,20-,21-,22+/m1/s1.
What are the key properties of 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea?
1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea has a molecular weight of 557.17 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 94855681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).