1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea

C19H29N3O2S — CID 11945791

IUPAC1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
SMILESCCc1ccc(OCC(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C19H29N3O2S/c1-4-15-8-10-16(11-9-15)24-12-18(23)21-22-19(25)20-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-,14-,17-/m0/s1
InChIKeyRRRUHPJFPYHKPA-ZQIUZPCESA-N
MW363.53 g/mol
LogP2.95
Rot. Bonds5

About 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea (PubChem CID 11945791) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
PubChem CID11945791
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
SMILESCCc1ccc(OCC(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C19H29N3O2S/c1-4-15-8-10-16(11-9-15)24-12-18(23)21-22-19(25)20-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-,14-,17-/m0/s1
InChIKeyRRRUHPJFPYHKPA-ZQIUZPCESA-N
XLogP2.95
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 ≤ 52.95
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-[(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-[[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,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 11946465
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945960
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea (CID 11945791) is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea is CCc1ccc(OCC(=O)NNC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
The InChIKey is RRRUHPJFPYHKPA-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-4-15-8-10-16(11-9-15)24-12-18(23)21-22-19(25)20-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-,14-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea?
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea has a molecular weight of 363.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 11945791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).