2-(4-carbamothioyl-3-chloroanilino)ethylurea

C10H13ClN4OS — CID 83121142

IUPAC2-(4-carbamothioyl-3-chloroanilino)ethylurea
SMILESNC(=O)NCCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C10H13ClN4OS/c11-8-5-6(1-2-7(8)9(12)17)14-3-4-15-10(13)16/h1-2,5,14H,3-4H2,(H2,12,17)(H3,13,15,16)
InChIKeyVEJHJMLRHKVCSV-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.05
Rot. Bonds5

About 2-(4-carbamothioyl-3-chloroanilino)ethylurea

2-(4-carbamothioyl-3-chloroanilino)ethylurea (PubChem CID 83121142) has the molecular formula C10H13ClN4OS and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-chloroanilino)ethylurea.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-chloroanilino)ethylurea
PubChem CID83121142
Molecular FormulaC10H13ClN4OS
Molecular Weight272.76 g/mol
Exact Mass272.05
IUPAC Name2-(4-carbamothioyl-3-chloroanilino)ethylurea
SMILESNC(=O)NCCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C10H13ClN4OS/c11-8-5-6(1-2-7(8)9(12)17)14-3-4-15-10(13)16/h1-2,5,14H,3-4H2,(H2,12,17)(H3,13,15,16)
InChIKeyVEJHJMLRHKVCSV-UHFFFAOYSA-N
XLogP1.05
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
4-(4-carbamothioyl-3-chloroanilino)-4-oxobutanoic acid
CID 54198447
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 62948957

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-chloroanilino)ethylurea?
The IUPAC name of 2-(4-carbamothioyl-3-chloroanilino)ethylurea (CID 83121142) is 2-(4-carbamothioyl-3-chloroanilino)ethylurea.
What is the SMILES notation for 2-(4-carbamothioyl-3-chloroanilino)ethylurea?
The canonical SMILES for 2-(4-carbamothioyl-3-chloroanilino)ethylurea is NC(=O)NCCNc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-(4-carbamothioyl-3-chloroanilino)ethylurea?
The InChIKey is VEJHJMLRHKVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS/c11-8-5-6(1-2-7(8)9(12)17)14-3-4-15-10(13)16/h1-2,5,14H,3-4H2,(H2,12,17)(H3,13,15,16).
What are the key properties of 2-(4-carbamothioyl-3-chloroanilino)ethylurea?
2-(4-carbamothioyl-3-chloroanilino)ethylurea has a molecular weight of 272.76 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-chloroanilino)ethylurea is sourced from PubChem (CID 83121142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).