3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide

C13H17ClN2OS — CID 63088961

IUPAC3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)cc2Cl)CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9-8-16(5-2-6-17-9)12-4-3-10(13(15)18)7-11(12)14/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,18)
InChIKeyQZAYNSXTKNBJIA-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.59
Rot. Bonds2

About 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide

3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide (PubChem CID 63088961) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
PubChem CID63088961
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)cc2Cl)CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9-8-16(5-2-6-17-9)12-4-3-10(13(15)18)7-11(12)14/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,18)
InChIKeyQZAYNSXTKNBJIA-UHFFFAOYSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.59
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 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide (CID 63088961) is 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide is CC1CN(c2ccc(C(N)=S)cc2Cl)CCCO1.
What is the InChIKey of 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
The InChIKey is QZAYNSXTKNBJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-8-16(5-2-6-17-9)12-4-3-10(13(15)18)7-11(12)14/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,18).
What are the key properties of 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide?
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 63088961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).