1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea

C18H24ClN3OS — CID 11946482

IUPAC1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3OS/c19-16-5-2-12(3-6-16)7-8-20-18(24)22-21-17(23)11-15-10-13-1-4-14(15)9-13/h2-3,5-6,13-15H,1,4,7-11H2,(H,21,23)(H2,20,22,24)/t13-,14+,15+/m0/s1
InChIKeyKRZAGAUFDJWIQD-RRFJBIMHSA-N
MW365.93 g/mol
LogP3.20
Rot. Bonds5

About 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea

1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea (PubChem CID 11946482) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
PubChem CID11946482
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC Name1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3OS/c19-16-5-2-12(3-6-16)7-8-20-18(24)22-21-17(23)11-15-10-13-1-4-14(15)9-13/h2-3,5-6,13-15H,1,4,7-11H2,(H,21,23)(H2,20,22,24)/t13-,14+,15+/m0/s1
InChIKeyKRZAGAUFDJWIQD-RRFJBIMHSA-N
XLogP3.20
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 11935009
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
CID 11944489
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18107457
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9246100
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 21175171
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444
1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea
CID 21174233
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-5-chlorobenzoic acid
CID 43078867

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea (CID 11946482) is 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is KRZAGAUFDJWIQD-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H24ClN3OS/c19-16-5-2-12(3-6-16)7-8-20-18(24)22-21-17(23)11-15-10-13-1-4-14(15)9-13/h2-3,5-6,13-15H,1,4,7-11H2,(H,21,23)(H2,20,22,24)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 365.93 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 11946482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).