1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea

C12H19N3OS — CID 63958742

IUPAC1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)CNC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H19N3OS/c1-9(8-17-2)7-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeySNAMFHKIPMPNLW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.39
Rot. Bonds5

About 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea

1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 63958742) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea
PubChem CID63958742
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)CNC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H19N3OS/c1-9(8-17-2)7-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16)
InChIKeySNAMFHKIPMPNLW-UHFFFAOYSA-N
XLogP2.39
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.39
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'}

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Related Compounds

1-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)urea
CID 62665920
1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453418
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63957326
1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
1-(4-aminophenyl)-3-butylurea
CID 28785616
4-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63961042
3-amino-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63981976
[4-[1-[(2-methyl-3-methylsulfanylpropyl)amino]ethyl]phenyl]urea
CID 63983873
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
1-(4-aminophenyl)-3-[2-(carbamoylamino)ethyl]urea
CID 83121373
1-(4-hydroxyphenyl)-3-(2-methylpropyl)urea
CID 22947333

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea (CID 63958742) is 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)CNC(=O)Nc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is SNAMFHKIPMPNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9(8-17-2)7-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea?
1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 253.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 63958742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).