1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea

C16H24N4O3S — CID 1295411

IUPAC1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C16H24N4O3S/c1-22-13-9-8-12(10-14(13)23-2)17-15(21)19-20-16(24)18-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,17,19,21)(H2,18,20,24)
InChIKeyIOHHVODRTFNXRI-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.54
Rot. Bonds4

About 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea

1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea (PubChem CID 1295411) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea
PubChem CID1295411
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C16H24N4O3S/c1-22-13-9-8-12(10-14(13)23-2)17-15(21)19-20-16(24)18-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,17,19,21)(H2,18,20,24)
InChIKeyIOHHVODRTFNXRI-UHFFFAOYSA-N
XLogP2.54
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
1-cyclohexyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 134039305
2-(cyclohexylcarbamoylamino)-N-(3,4-dimethoxyphenyl)acetamide
CID 112999302
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
2-N-cyclohexyl-4-N-(3,4-dimethoxyphenyl)pyridine-2,4-dicarboxamide
CID 109081613
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
N-[3-(cyclohexylcarbamoylamino)-4-methoxyphenyl]acetamide
CID 4120812
3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
1-cyclopentyl-3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]urea
CID 60612121
N-[4-(cyclohexylcarbamothioylamino)-2,5-dimethoxyphenyl]acetamide
CID 1427967

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea (CID 1295411) is 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NNC(=S)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is IOHHVODRTFNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-22-13-9-8-12(10-14(13)23-2)17-15(21)19-20-16(24)18-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H2,17,19,21)(H2,18,20,24).
What are the key properties of 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea?
1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 352.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 1295411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).