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

C18H27N3O2S — CID 11946465

IUPAC1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
SMILESCc1cccc(OCC(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C18H27N3O2S/c1-12-6-4-8-15(10-12)23-11-17(22)20-21-18(24)19-16-9-5-7-13(2)14(16)3/h4,6,8,10,13-14,16H,5,7,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,14+,16+/m1/s1
InChIKeyWJKRAXWCPSSWAD-YCPHGPKFSA-N
MW349.50 g/mol
LogP2.69
Rot. Bonds4

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

1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea (PubChem CID 11946465) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
PubChem CID11946465
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
SMILESCc1cccc(OCC(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C18H27N3O2S/c1-12-6-4-8-15(10-12)23-11-17(22)20-21-18(24)19-16-9-5-7-13(2)14(16)3/h4,6,8,10,13-14,16H,5,7,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,14+,16+/m1/s1
InChIKeyWJKRAXWCPSSWAD-YCPHGPKFSA-N
XLogP2.69
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 ≤ 52.69
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

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-methylphenoxy)acetamide
CID 11920025
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945960
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-ethylphenoxy)acetyl]amino]thiourea
CID 11946434
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946358
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
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 11904739
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 6597337
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
CID 11945791
2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 11945937
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(3,5-dimethylphenoxy)acetamide
CID 11919770

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea (CID 11946465) is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea is Cc1cccc(OCC(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1.
What is the InChIKey of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea?
The InChIKey is WJKRAXWCPSSWAD-YCPHGPKFSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-6-4-8-15(10-12)23-11-17(22)20-21-18(24)19-16-9-5-7-13(2)14(16)3/h4,6,8,10,13-14,16H,5,7,9,11H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,14+,16+/m1/s1.
What are the key properties of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea?
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea has a molecular weight of 349.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 11946465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).