1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea

C27H32N4O3S — CID 3930361

IUPAC1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea
SMILESCCC(c1ccc(OC)cc1)C(NCC(=O)NNC(=S)Nc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C27H32N4O3S/c1-4-24(19-10-14-22(33-2)15-11-19)26(20-12-16-23(34-3)17-13-20)28-18-25(32)30-31-27(35)29-21-8-6-5-7-9-21/h5-17,24,26,28H,4,18H2,1-3H3,(H,30,32)(H2,29,31,35)
InChIKeySUEUSGYVMZJYBO-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.55
Rot. Bonds10

About 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea

1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea (PubChem CID 3930361) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea
PubChem CID3930361
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea
SMILESCCC(c1ccc(OC)cc1)C(NCC(=O)NNC(=S)Nc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C27H32N4O3S/c1-4-24(19-10-14-22(33-2)15-11-19)26(20-12-16-23(34-3)17-13-20)28-18-25(32)30-31-27(35)29-21-8-6-5-7-9-21/h5-17,24,26,28H,4,18H2,1-3H3,(H,30,32)(H2,29,31,35)
InChIKeySUEUSGYVMZJYBO-UHFFFAOYSA-N
XLogP4.55
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81368463
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-phenyl-3-[[2-(4-propan-2-yloxyphenyl)acetyl]amino]thiourea
CID 950308
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-phenylurea
CID 968636

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea (CID 3930361) is 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea is CCC(c1ccc(OC)cc1)C(NCC(=O)NNC(=S)Nc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea?
The InChIKey is SUEUSGYVMZJYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-4-24(19-10-14-22(33-2)15-11-19)26(20-12-16-23(34-3)17-13-20)28-18-25(32)30-31-27(35)29-21-8-6-5-7-9-21/h5-17,24,26,28H,4,18H2,1-3H3,(H,30,32)(H2,29,31,35).
What are the key properties of 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea?
1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea has a molecular weight of 492.65 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1,2-bis(4-methoxyphenyl)butylamino]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 3930361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).