1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C19H25ClN4O3S — CID 11937352

IUPAC1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C19H25ClN4O3S/c1-11-4-3-5-14(12(11)2)21-18(28)23-22-17(25)8-9-24-15-7-6-13(20)10-16(15)27-19(24)26/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12-,14+/m1/s1
InChIKeyXOVCANATHMIBJE-BZPMIXESSA-N
MW424.95 g/mol
LogP2.96
Rot. Bonds4

About 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11937352) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11937352
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C19H25ClN4O3S/c1-11-4-3-5-14(12(11)2)21-18(28)23-22-17(25)8-9-24-15-7-6-13(20)10-16(15)27-19(24)26/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12-,14+/m1/s1
InChIKeyXOVCANATHMIBJE-BZPMIXESSA-N
XLogP2.96
TPSA88.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273250
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7030511
1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea
CID 9150561
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8986591
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946046
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945960
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
N-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7023942

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11937352) is 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is XOVCANATHMIBJE-BZPMIXESSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-11-4-3-5-14(12(11)2)21-18(28)23-22-17(25)8-9-24-15-7-6-13(20)10-16(15)27-19(24)26/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12-,14+/m1/s1.
What are the key properties of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 424.95 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11937352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).