2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide

C14H11Cl2N3OS — CID 3658903

IUPAC2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3OS/c15-10-6-5-8(7-11(10)16)18-14(21)19-12-4-2-1-3-9(12)13(17)20/h1-7H,(H2,17,20)(H2,18,19,21)
InChIKeyIQGNJMDNARVRFE-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.90
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide

2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide (PubChem CID 3658903) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
PubChem CID3658903
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3OS/c15-10-6-5-8(7-11(10)16)18-14(21)19-12-4-2-1-3-9(12)13(17)20/h1-7H,(H2,17,20)(H2,18,19,21)
InChIKeyIQGNJMDNARVRFE-UHFFFAOYSA-N
XLogP3.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.90
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

2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
CID 127042527
5-amino-N-(2-carbamoylphenyl)-2-chlorobenzamide
CID 28723008
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
2-[[2-[(3,4-dichlorophenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 6958356
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
1-(2-chloroanilino)-3-(3,4-dichlorophenyl)urea
CID 27165302

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide (CID 3658903) is 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide is NC(=O)c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide?
The InChIKey is IQGNJMDNARVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c15-10-6-5-8(7-11(10)16)18-14(21)19-12-4-2-1-3-9(12)13(17)20/h1-7H,(H2,17,20)(H2,18,19,21).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide?
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide has a molecular weight of 340.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 3658903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).