N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide

C14H15ClF2N2OS — CID 82772161

IUPACN-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
SMILESNC(=S)C1(NC(=O)c2cc(F)c(Cl)cc2F)CCCCC1
InChIInChI=1S/C14H15ClF2N2OS/c15-9-7-10(16)8(6-11(9)17)12(20)19-14(13(18)21)4-2-1-3-5-14/h6-7H,1-5H2,(H2,18,21)(H,19,20)
InChIKeyTTYWUHGNFPCDPC-UHFFFAOYSA-N
MW332.80 g/mol
LogP3.34
Rot. Bonds3

About N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide

N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide (PubChem CID 82772161) has the molecular formula C14H15ClF2N2OS and a molecular weight of 332.80 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
PubChem CID82772161
Molecular FormulaC14H15ClF2N2OS
Molecular Weight332.80 g/mol
Exact Mass332.06
IUPAC NameN-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
SMILESNC(=S)C1(NC(=O)c2cc(F)c(Cl)cc2F)CCCCC1
InChIInChI=1S/C14H15ClF2N2OS/c15-9-7-10(16)8(6-11(9)17)12(20)19-14(13(18)21)4-2-1-3-5-14/h6-7H,1-5H2,(H2,18,21)(H,19,20)
InChIKeyTTYWUHGNFPCDPC-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
CID 79749223
4-bromo-N-(1-carbamothioylcyclopentyl)-2-chlorobenzamide
CID 61118936
N-(1-carbamothioylcyclopentyl)-2-fluoro-4-methoxybenzamide
CID 102883138
N-[1-(bromomethyl)cyclopentyl]-4-chloro-2,5-difluorobenzamide
CID 82773291
N-(1-carbamothioylcyclopentyl)-3,5-difluorobenzamide
CID 61119914
N-(1-carbamothioylcyclohexyl)-2,6-dichlorobenzamide
CID 61118938
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
CID 107999041
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide (CID 82772161) is N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide is NC(=S)C1(NC(=O)c2cc(F)c(Cl)cc2F)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide?
The InChIKey is TTYWUHGNFPCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2OS/c15-9-7-10(16)8(6-11(9)17)12(20)19-14(13(18)21)4-2-1-3-5-14/h6-7H,1-5H2,(H2,18,21)(H,19,20).
What are the key properties of N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide?
N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide has a molecular weight of 332.80 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide is sourced from PubChem (CID 82772161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).