3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea

C12H13Cl2N3OS — CID 88807847

IUPAC3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea
SMILESCCCN(C(=O)NSCC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3OS/c1-2-6-17(12(18)16-19-7-5-15)9-3-4-10(13)11(14)8-9/h3-4,8H,2,6-7H2,1H3,(H,16,18)
InChIKeyOFLSRNAFLPGPSD-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.09
Rot. Bonds5

About 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea

3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea (PubChem CID 88807847) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea
PubChem CID88807847
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC Name3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea
SMILESCCCN(C(=O)NSCC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3OS/c1-2-6-17(12(18)16-19-7-5-15)9-3-4-10(13)11(14)8-9/h3-4,8H,2,6-7H2,1H3,(H,16,18)
InChIKeyOFLSRNAFLPGPSD-UHFFFAOYSA-N
XLogP4.09
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-propylcarbamodithioic acid
CID 172922141
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
N-(3,4-dichlorophenyl)-N-[2-(propylsulfonylamino)ethyl]acetamide
CID 113063583
1-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)-3,3-dimethylurea
CID 154198928
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
CID 113063574
4-chloro-N-(3,4-dichlorophenyl)-N-propylthieno[3,2-c]quinoline-2-carboxamide
CID 46256118
2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
CID 106500989
methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate
CID 71423378
1-(4-aminophenyl)-3-ethyl-1-propylurea
CID 63234160
3-(N-acetyl-3,4-dichloroanilino)-N-(3-cyanophenyl)propanamide
CID 113133827
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea?
The IUPAC name of 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea (CID 88807847) is 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea.
What is the SMILES notation for 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea?
The canonical SMILES for 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea is CCCN(C(=O)NSCC#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea?
The InChIKey is OFLSRNAFLPGPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c1-2-6-17(12(18)16-19-7-5-15)9-3-4-10(13)11(14)8-9/h3-4,8H,2,6-7H2,1H3,(H,16,18).
What are the key properties of 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea?
3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea has a molecular weight of 318.23 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea is sourced from PubChem (CID 88807847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).