N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide

C15H12ClIN2OS — CID 4598718

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1Cl
InChIInChI=1S/C15H12ClIN2OS/c1-9-5-6-12(8-13(9)16)18-15(21)19-14(20)10-3-2-4-11(17)7-10/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyMQUNRONEIVFUGU-UHFFFAOYSA-N
MW430.70 g/mol
LogP4.38
Rot. Bonds2

About N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide

N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide (PubChem CID 4598718) has the molecular formula C15H12ClIN2OS and a molecular weight of 430.70 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
PubChem CID4598718
Molecular FormulaC15H12ClIN2OS
Molecular Weight430.70 g/mol
Exact Mass429.94
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1Cl
InChIInChI=1S/C15H12ClIN2OS/c1-9-5-6-12(8-13(9)16)18-15(21)19-14(20)10-3-2-4-11(17)7-10/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyMQUNRONEIVFUGU-UHFFFAOYSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.70
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide (CID 4598718) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide is Cc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide?
The InChIKey is MQUNRONEIVFUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN2OS/c1-9-5-6-12(8-13(9)16)18-15(21)19-14(20)10-3-2-4-11(17)7-10/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide has a molecular weight of 430.70 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide is sourced from PubChem (CID 4598718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).