N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide

C13H18ClN3S — CID 23818759

IUPACN-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCN1CCCN(C(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C13H18ClN3S/c1-16-7-4-8-17(10-9-16)13(18)15-12-6-3-2-5-11(12)14/h2-3,5-6H,4,7-10H2,1H3,(H,15,18)
InChIKeyUCDLXMYZVOWRRO-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.67
Rot. Bonds1

About N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide

N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide (PubChem CID 23818759) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
PubChem CID23818759
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC NameN-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCN1CCCN(C(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C13H18ClN3S/c1-16-7-4-8-17(10-9-16)13(18)15-12-6-3-2-5-11(12)14/h2-3,5-6H,4,7-10H2,1H3,(H,15,18)
InChIKeyUCDLXMYZVOWRRO-UHFFFAOYSA-N
XLogP2.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43384653
4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
CID 71940901
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 8624615
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
CID 17312784
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide (CID 23818759) is N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide is CN1CCCN(C(=S)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
The InChIKey is UCDLXMYZVOWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-16-7-4-8-17(10-9-16)13(18)15-12-6-3-2-5-11(12)14/h2-3,5-6H,4,7-10H2,1H3,(H,15,18).
What are the key properties of N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide?
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 23818759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).