1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea

C12H17N3O2S — CID 104849466

IUPAC1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C(N)=S)cc1OC
InChIInChI=1S/C12H17N3O2S/c1-3-6-14-12(16)15-9-5-4-8(11(13)18)7-10(9)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,18)(H2,14,15,16)
InChIKeyKQEQFDHFHOZASM-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.86
Rot. Bonds5

About 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea

1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea (PubChem CID 104849466) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea.

Molecular Properties

Compound Name1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
PubChem CID104849466
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C(N)=S)cc1OC
InChIInChI=1S/C12H17N3O2S/c1-3-6-14-12(16)15-9-5-4-8(11(13)18)7-10(9)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,18)(H2,14,15,16)
InChIKeyKQEQFDHFHOZASM-UHFFFAOYSA-N
XLogP1.86
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
4-methoxy-N,N-dimethyl-3-(propylcarbamoylamino)benzamide
CID 47325512
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
1-(2-amino-4-methoxyphenyl)-3-propylurea
CID 28785607
N-(4-carbamothioyl-2-methoxyphenyl)-2-methylcyclopentane-1-carboxamide
CID 107178813
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
2-(3,4-dimethoxyphenyl)-2-oxo-N-propylacetamide
CID 94269258
4-(dimethylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 104849481
3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 104849487
N'-(2,4-dimethoxyphenyl)-N-propyloxamide
CID 44995967
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea?
The IUPAC name of 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea (CID 104849466) is 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea.
What is the SMILES notation for 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea?
The canonical SMILES for 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea is CCCNC(=O)Nc1ccc(C(N)=S)cc1OC.
What is the InChIKey of 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea?
The InChIKey is KQEQFDHFHOZASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-6-14-12(16)15-9-5-4-8(11(13)18)7-10(9)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,18)(H2,14,15,16).
What are the key properties of 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea?
1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea has a molecular weight of 267.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea is sourced from PubChem (CID 104849466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).