1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea

C16H23N3OS — CID 61124232

IUPAC1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C(N)=S)C2CCCCC2)c1
InChIInChI=1S/C16H23N3OS/c1-11-6-5-9-13(10-11)18-16(20)19-14(15(17)21)12-7-3-2-4-8-12/h5-6,9-10,12,14H,2-4,7-8H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyZQWVABMZMAOPHF-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.35
Rot. Bonds4

About 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea

1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea (PubChem CID 61124232) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea
PubChem CID61124232
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C(N)=S)C2CCCCC2)c1
InChIInChI=1S/C16H23N3OS/c1-11-6-5-9-13(10-11)18-16(20)19-14(15(17)21)12-7-3-2-4-8-12/h5-6,9-10,12,14H,2-4,7-8H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyZQWVABMZMAOPHF-UHFFFAOYSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.35
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-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-chlorophenyl)urea
CID 61124429
2-cyclohexyl-2-(3-methylanilino)acetamide
CID 54892215
1-[cyano(cyclohexyl)methyl]-3-(3-methylphenyl)urea
CID 60969768
1-(3-aminophenyl)-3-(1-cyclohexylethyl)urea
CID 55069368
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2,5-dimethylbenzamide
CID 61122787
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-4-methylbenzamide
CID 61122205
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-3-methylbenzamide
CID 61122011
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
CID 81499388
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-6-methylpyridine-2-carboxamide
CID 61123788

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea (CID 61124232) is 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC(C(N)=S)C2CCCCC2)c1.
What is the InChIKey of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea?
The InChIKey is ZQWVABMZMAOPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-6-5-9-13(10-11)18-16(20)19-14(15(17)21)12-7-3-2-4-8-12/h5-6,9-10,12,14H,2-4,7-8H2,1H3,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea?
1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea has a molecular weight of 305.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 61124232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).