1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea

C18H29N3OS — CID 131944629

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
SMILESNCc1ccc(CNC(=O)NCCCSC2CCCCC2)cc1
InChIInChI=1S/C18H29N3OS/c19-13-15-7-9-16(10-8-15)14-21-18(22)20-11-4-12-23-17-5-2-1-3-6-17/h7-10,17H,1-6,11-14,19H2,(H2,20,21,22)
InChIKeyURARLMGWOOLNGY-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.40
Rot. Bonds8

About 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea

1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea (PubChem CID 131944629) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
PubChem CID131944629
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
SMILESNCc1ccc(CNC(=O)NCCCSC2CCCCC2)cc1
InChIInChI=1S/C18H29N3OS/c19-13-15-7-9-16(10-8-15)14-21-18(22)20-11-4-12-23-17-5-2-1-3-6-17/h7-10,17H,1-6,11-14,19H2,(H2,20,21,22)
InChIKeyURARLMGWOOLNGY-UHFFFAOYSA-N
XLogP3.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
1-[(4-chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
CID 86265251
N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide
CID 90126062
4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
CID 90126063
1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea
CID 74249616
1-benzyl-3-[3-[cyclohexyl(methyl)amino]propyl]urea
CID 86924684
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide;chlorobenzene;methanol;hydrate
CID 158806782
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclohexylurea
CID 62500632
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 100690118

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea (CID 131944629) is 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea is NCc1ccc(CNC(=O)NCCCSC2CCCCC2)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea?
The InChIKey is URARLMGWOOLNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c19-13-15-7-9-16(10-8-15)14-21-18(22)20-11-4-12-23-17-5-2-1-3-6-17/h7-10,17H,1-6,11-14,19H2,(H2,20,21,22).
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea?
1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea has a molecular weight of 335.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea is sourced from PubChem (CID 131944629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).