1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea

C18H27N3O2S — CID 11945809

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccccc1CC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C18H27N3O2S/c1-12-7-6-9-15(13(12)2)19-18(24)21-20-17(22)11-14-8-4-5-10-16(14)23-3/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t12-,13-,15+/m1/s1
InChIKeyBPPPMNWPDFNDHK-NFAWXSAZSA-N
MW349.50 g/mol
LogP2.56
Rot. Bonds4

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea (PubChem CID 11945809) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
PubChem CID11945809
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccccc1CC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C18H27N3O2S/c1-12-7-6-9-15(13(12)2)19-18(24)21-20-17(22)11-14-8-4-5-10-16(14)23-3/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t12-,13-,15+/m1/s1
InChIKeyBPPPMNWPDFNDHK-NFAWXSAZSA-N
XLogP2.56
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
CID 11937310
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 11946451
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea (CID 11945809) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea is COc1ccccc1CC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
The InChIKey is BPPPMNWPDFNDHK-NFAWXSAZSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-7-6-9-15(13(12)2)19-18(24)21-20-17(22)11-14-8-4-5-10-16(14)23-3/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t12-,13-,15+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea has a molecular weight of 349.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 11945809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).