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

C17H24ClN3O2S — CID 11946461

IUPAC1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C17H24ClN3O2S/c1-11-6-5-8-14(12(11)2)19-17(24)21-20-16(22)10-23-15-9-4-3-7-13(15)18/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12+,14+/m0/s1
InChIKeyBBTVDOBDCCLVKB-OUCADQQQSA-N
MW369.92 g/mol
LogP3.04
Rot. Bonds4

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

1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946461) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946461
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C17H24ClN3O2S/c1-11-6-5-8-14(12(11)2)19-17(24)21-20-16(22)10-23-15-9-4-3-7-13(15)18/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12+,14+/m0/s1
InChIKeyBBTVDOBDCCLVKB-OUCADQQQSA-N
XLogP3.04
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 53.04
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'}

Analyze 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945960
2-(2,3-dichlorophenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11915896
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethoxyphenoxy)acetyl]amino]thiourea
CID 11946390
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 11946451
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 11946465
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
CID 11945791
N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 11946026

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11946461) is 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)COc1ccccc1Cl.
What is the InChIKey of 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is BBTVDOBDCCLVKB-OUCADQQQSA-N. The full InChI is InChI=1S/C17H24ClN3O2S/c1-11-6-5-8-14(12(11)2)19-17(24)21-20-16(22)10-23-15-9-4-3-7-13(15)18/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12+,14+/m0/s1.
What are the key properties of 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 369.92 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).