1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea

C16H19N3OS — CID 167454618

IUPAC1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea
SMILESCc1ccc(SNC(=O)NCCc2ccc(N)cc2)cc1
InChIInChI=1S/C16H19N3OS/c1-12-2-8-15(9-3-12)21-19-16(20)18-11-10-13-4-6-14(17)7-5-13/h2-9H,10-11,17H2,1H3,(H2,18,19,20)
InChIKeyRBIHZNINATVNPF-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.13
Rot. Bonds5

About 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea

1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea (PubChem CID 167454618) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea
PubChem CID167454618
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea
SMILESCc1ccc(SNC(=O)NCCc2ccc(N)cc2)cc1
InChIInChI=1S/C16H19N3OS/c1-12-2-8-15(9-3-12)21-19-16(20)18-11-10-13-4-6-14(17)7-5-13/h2-9H,10-11,17H2,1H3,(H2,18,19,20)
InChIKeyRBIHZNINATVNPF-UHFFFAOYSA-N
XLogP3.13
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea
CID 153353696
N-[2-(4-aminophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 39384693
N-[2-(4-aminophenyl)ethyl]-2-oxopropanamide
CID 110478416
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
1-[2-(4-methylphenyl)ethyl]-3-[(E)-prop-1-enyl]urea
CID 108909730
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
CID 23389090
CID 23389090
ethyl N-[2-(4-methylphenyl)ethyl]carbamate
CID 22253656
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891247
1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
CID 115192940
1-[2-(4-ethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 3855520

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea (CID 167454618) is 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea is Cc1ccc(SNC(=O)NCCc2ccc(N)cc2)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea?
The InChIKey is RBIHZNINATVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-2-8-15(9-3-12)21-19-16(20)18-11-10-13-4-6-14(17)7-5-13/h2-9H,10-11,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea?
1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea has a molecular weight of 301.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea is sourced from PubChem (CID 167454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).