1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea

C16H17ClN4OS — CID 11645979

IUPAC1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea
SMILESCN(C)c1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN4OS/c1-21(2)14-9-3-11(4-10-14)15(22)19-20-16(23)18-13-7-5-12(17)6-8-13/h3-10H,1-2H3,(H,19,22)(H2,18,20,23)
InChIKeyYOSZNCUZBYIYLF-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.04
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea

1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea (PubChem CID 11645979) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea
PubChem CID11645979
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea
SMILESCN(C)c1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN4OS/c1-21(2)14-9-3-11(4-10-14)15(22)19-20-16(23)18-13-7-5-12(17)6-8-13/h3-10H,1-2H3,(H,19,22)(H2,18,20,23)
InChIKeyYOSZNCUZBYIYLF-UHFFFAOYSA-N
XLogP3.04
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea (CID 11645979) is 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea is CN(C)c1ccc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea?
The InChIKey is YOSZNCUZBYIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-21(2)14-9-3-11(4-10-14)15(22)19-20-16(23)18-13-7-5-12(17)6-8-13/h3-10H,1-2H3,(H,19,22)(H2,18,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea has a molecular weight of 348.86 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-(dimethylamino)benzoyl]amino]thiourea is sourced from PubChem (CID 11645979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).