1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea

C11H14ClN3OS — CID 55102669

IUPAC1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
SMILESCC(CNC(=O)Nc1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C11H14ClN3OS/c1-7(10(13)17)6-14-11(16)15-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeySNHBALCFEXYCKX-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.38
Rot. Bonds4

About 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea

1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea (PubChem CID 55102669) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
PubChem CID55102669
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
SMILESCC(CNC(=O)Nc1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C11H14ClN3OS/c1-7(10(13)17)6-14-11(16)15-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeySNHBALCFEXYCKX-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
1-(2-aminobutyl)-3-(4-chlorophenyl)urea
CID 63733055
1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 62667276
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(4-chlorophenoxy)acetamide
CID 62666128
4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82120627
1-(2-acetyl-4-methylpentyl)-3-(4-chlorophenyl)urea
CID 158191515
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
CID 62668202
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 62670467
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea (CID 55102669) is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea is CC(CNC(=O)Nc1ccc(Cl)cc1)C(N)=S.
What is the InChIKey of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
The InChIKey is SNHBALCFEXYCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-7(10(13)17)6-14-11(16)15-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea has a molecular weight of 271.77 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 55102669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).