4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide

C13H18ClN3S — CID 55179835

IUPAC4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCN1CCCN(c2cc(Cl)ccc2C(N)=S)CC1
InChIInChI=1S/C13H18ClN3S/c1-16-5-2-6-17(8-7-16)12-9-10(14)3-4-11(12)13(15)18/h3-4,9H,2,5-8H2,1H3,(H2,15,18)
InChIKeyQHZLUUMFCYPOET-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.12
Rot. Bonds2

About 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide

4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 55179835) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID55179835
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCN1CCCN(c2cc(Cl)ccc2C(N)=S)CC1
InChIInChI=1S/C13H18ClN3S/c1-16-5-2-6-17(8-7-16)12-9-10(14)3-4-11(12)13(15)18/h3-4,9H,2,5-8H2,1H3,(H2,15,18)
InChIKeyQHZLUUMFCYPOET-UHFFFAOYSA-N
XLogP2.12
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide (CID 55179835) is 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide is CN1CCCN(c2cc(Cl)ccc2C(N)=S)CC1.
What is the InChIKey of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is QHZLUUMFCYPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-16-5-2-6-17(8-7-16)12-9-10(14)3-4-11(12)13(15)18/h3-4,9H,2,5-8H2,1H3,(H2,15,18).
What are the key properties of 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide?
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 55179835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).