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

C16H20ClN3OS — CID 11944489

IUPAC1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3OS/c17-13-2-1-3-14(9-13)18-16(22)20-19-15(21)8-12-7-10-4-5-11(12)6-10/h1-3,9-12H,4-8H2,(H,19,21)(H2,18,20,22)/t10-,11+,12+/m0/s1
InChIKeyYDWKGUGQQSXVJM-QJPTWQEYSA-N
MW337.88 g/mol
LogP3.48
Rot. Bonds3

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

1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea (PubChem CID 11944489) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
PubChem CID11944489
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3OS/c17-13-2-1-3-14(9-13)18-16(22)20-19-15(21)8-12-7-10-4-5-11(12)6-10/h1-3,9-12H,4-8H2,(H,19,21)(H2,18,20,22)/t10-,11+,12+/m0/s1
InChIKeyYDWKGUGQQSXVJM-QJPTWQEYSA-N
XLogP3.48
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.48
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,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea
CID 21174233
N-(3-acetamidophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 18074570
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 11946482
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11938722
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 11915186
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
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(methylaminomethyl)phenyl]acetamide
CID 43601980
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 11935009
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea (CID 11944489) is 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is YDWKGUGQQSXVJM-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c17-13-2-1-3-14(9-13)18-16(22)20-19-15(21)8-12-7-10-4-5-11(12)6-10/h1-3,9-12H,4-8H2,(H,19,21)(H2,18,20,22)/t10-,11+,12+/m0/s1.
What are the key properties of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea?
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 337.88 g/mol, XLogP of 3.48, 3 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-(3-chlorophenyl)thiourea is sourced from PubChem (CID 11944489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).