5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide

C14H19ClN2S2 — CID 107455133

IUPAC5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
SMILESCC1(C)CCN(c2ccc(Cl)cc2C(N)=S)CCS1
InChIInChI=1S/C14H19ClN2S2/c1-14(2)5-6-17(7-8-19-14)12-4-3-10(15)9-11(12)13(16)18/h3-4,9H,5-8H2,1-2H3,(H2,16,18)
InChIKeyIJEGJUMMNVXWQE-UHFFFAOYSA-N
MW314.91 g/mol
LogP3.70
Rot. Bonds2

About 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide

5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide (PubChem CID 107455133) has the molecular formula C14H19ClN2S2 and a molecular weight of 314.91 g/mol. Its IUPAC name is 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
PubChem CID107455133
Molecular FormulaC14H19ClN2S2
Molecular Weight314.91 g/mol
Exact Mass314.07
IUPAC Name5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
SMILESCC1(C)CCN(c2ccc(Cl)cc2C(N)=S)CCS1
InChIInChI=1S/C14H19ClN2S2/c1-14(2)5-6-17(7-8-19-14)12-4-3-10(15)9-11(12)13(16)18/h3-4,9H,5-8H2,1-2H3,(H2,16,18)
InChIKeyIJEGJUMMNVXWQE-UHFFFAOYSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802
1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 55078417
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
5-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107455345
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide (CID 107455133) is 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide is CC1(C)CCN(c2ccc(Cl)cc2C(N)=S)CCS1.
What is the InChIKey of 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide?
The InChIKey is IJEGJUMMNVXWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S2/c1-14(2)5-6-17(7-8-19-14)12-4-3-10(15)9-11(12)13(16)18/h3-4,9H,5-8H2,1-2H3,(H2,16,18).
What are the key properties of 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide?
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide has a molecular weight of 314.91 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107455133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).