N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide

C12H13ClN2OS2 — CID 114003509

IUPACN-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)C2CCCS2)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS2/c13-8-6-7(11(14)17)3-4-9(8)15-12(16)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H2,14,17)(H,15,16)
InChIKeyYMXPEOFSMBLQGM-UHFFFAOYSA-N
MW300.84 g/mol
LogP2.81
Rot. Bonds3

About N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide

N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide (PubChem CID 114003509) has the molecular formula C12H13ClN2OS2 and a molecular weight of 300.84 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide
PubChem CID114003509
Molecular FormulaC12H13ClN2OS2
Molecular Weight300.84 g/mol
Exact Mass300.02
IUPAC NameN-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)C2CCCS2)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS2/c13-8-6-7(11(14)17)3-4-9(8)15-12(16)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H2,14,17)(H,15,16)
InChIKeyYMXPEOFSMBLQGM-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
CID 107808533
N-(4-carbamothioyl-2-chlorophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107808560
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
N-(4-chloro-2-iodophenyl)thiolane-2-carboxamide
CID 103766813
N-(2,4-dimethylphenyl)thiolane-2-carboxamide
CID 110857194
N-(4-amino-2-fluorophenyl)thiane-2-carboxamide
CID 80594241
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
CID 107809919
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
CID 104849937
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
CID 82703345
N-(5-carbamothioyl-2-chlorophenyl)-2-methylcyclopentane-1-carboxamide
CID 107178798

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide?
The IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide (CID 114003509) is N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide is NC(=S)c1ccc(NC(=O)C2CCCS2)c(Cl)c1.
What is the InChIKey of N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide?
The InChIKey is YMXPEOFSMBLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS2/c13-8-6-7(11(14)17)3-4-9(8)15-12(16)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H2,14,17)(H,15,16).
What are the key properties of N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide?
N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide has a molecular weight of 300.84 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide is sourced from PubChem (CID 114003509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).