1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea

C19H29N3O2S — CID 11945769

IUPAC1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
SMILESCc1ccccc1OCCC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H29N3O2S/c1-13-8-6-9-16(15(13)3)20-19(25)22-21-18(23)11-12-24-17-10-5-4-7-14(17)2/h4-5,7,10,13,15-16H,6,8-9,11-12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-,15+,16-/m1/s1
InChIKeyIJWUIZSADBGLGQ-VNQPRFMTSA-N
MW363.53 g/mol
LogP3.08
Rot. Bonds5

About 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea

1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea (PubChem CID 11945769) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
PubChem CID11945769
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
SMILESCc1ccccc1OCCC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H29N3O2S/c1-13-8-6-9-16(15(13)3)20-19(25)22-21-18(23)11-12-24-17-10-5-4-7-14(17)2/h4-5,7,10,13,15-16H,6,8-9,11-12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-,15+,16-/m1/s1
InChIKeyIJWUIZSADBGLGQ-VNQPRFMTSA-N
XLogP3.08
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.08
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-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 11946026
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 11946465
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea
CID 11930417
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethoxyphenoxy)acetyl]amino]thiourea
CID 11946390
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
The IUPAC name of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea (CID 11945769) is 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea is Cc1ccccc1OCCC(=O)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
The InChIKey is IJWUIZSADBGLGQ-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-13-8-6-9-16(15(13)3)20-19(25)22-21-18(23)11-12-24-17-10-5-4-7-14(17)2/h4-5,7,10,13,15-16H,6,8-9,11-12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-,15+,16-/m1/s1.
What are the key properties of 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea?
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea has a molecular weight of 363.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea is sourced from PubChem (CID 11945769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).