1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea

C19H27N3OS — CID 21174233

IUPAC1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)NNC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H27N3OS/c1-3-14-6-4-5-12(2)18(14)20-19(24)22-21-17(23)11-16-10-13-7-8-15(16)9-13/h4-6,13,15-16H,3,7-11H2,1-2H3,(H,21,23)(H2,20,22,24)/t13-,15-,16+/m1/s1
InChIKeyZIGMEZDZDIRWBV-BMFZPTHFSA-N
MW345.51 g/mol
LogP3.70
Rot. Bonds4

About 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea

1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea (PubChem CID 21174233) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea
PubChem CID21174233
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)NNC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H27N3OS/c1-3-14-6-4-5-12(2)18(14)20-19(24)22-21-17(23)11-16-10-13-7-8-15(16)9-13/h4-6,13,15-16H,3,7-11H2,1-2H3,(H,21,23)(H2,20,22,24)/t13-,15-,16+/m1/s1
InChIKeyZIGMEZDZDIRWBV-BMFZPTHFSA-N
XLogP3.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.70
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

2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 51146705
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
N-(2-ethyl-6-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 55193292
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-chloro-2,6-diethylphenyl)acetamide
CID 11934836
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-methyl-2-pyridinyl)acetamide
CID 18107024
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 11935009
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 11914356
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932970
1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea
CID 166287450
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 11946482
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea?
The IUPAC name of 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea (CID 21174233) is 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea is CCc1cccc(C)c1NC(=S)NNC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea?
The InChIKey is ZIGMEZDZDIRWBV-BMFZPTHFSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-14-6-4-5-12(2)18(14)20-19(24)22-21-17(23)11-16-10-13-7-8-15(16)9-13/h4-6,13,15-16H,3,7-11H2,1-2H3,(H,21,23)(H2,20,22,24)/t13-,15-,16+/m1/s1.
What are the key properties of 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea?
1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea has a molecular weight of 345.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea is sourced from PubChem (CID 21174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).