3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea

C15H19Cl2N3OS — CID 170856710

IUPAC3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea
SMILESCN(NC(=O)c1ccc(Cl)c(Cl)c1)C(=S)NC1CCCCC1
InChIInChI=1S/C15H19Cl2N3OS/c1-20(15(22)18-11-5-3-2-4-6-11)19-14(21)10-7-8-12(16)13(17)9-10/h7-9,11H,2-6H2,1H3,(H,18,22)(H,19,21)
InChIKeyPTBHPZOJFSHCFK-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.78
Rot. Bonds2

About 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea

3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea (PubChem CID 170856710) has the molecular formula C15H19Cl2N3OS and a molecular weight of 360.31 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea
PubChem CID170856710
Molecular FormulaC15H19Cl2N3OS
Molecular Weight360.31 g/mol
Exact Mass359.06
IUPAC Name3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea
SMILESCN(NC(=O)c1ccc(Cl)c(Cl)c1)C(=S)NC1CCCCC1
InChIInChI=1S/C15H19Cl2N3OS/c1-20(15(22)18-11-5-3-2-4-6-11)19-14(21)10-7-8-12(16)13(17)9-10/h7-9,11H,2-6H2,1H3,(H,18,22)(H,19,21)
InChIKeyPTBHPZOJFSHCFK-UHFFFAOYSA-N
XLogP3.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea?
The IUPAC name of 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea (CID 170856710) is 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea?
The canonical SMILES for 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea is CN(NC(=O)c1ccc(Cl)c(Cl)c1)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea?
The InChIKey is PTBHPZOJFSHCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3OS/c1-20(15(22)18-11-5-3-2-4-6-11)19-14(21)10-7-8-12(16)13(17)9-10/h7-9,11H,2-6H2,1H3,(H,18,22)(H,19,21).
What are the key properties of 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea?
3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea has a molecular weight of 360.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(3,4-dichlorobenzoyl)amino]-1-methylthiourea is sourced from PubChem (CID 170856710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).