4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide

C15H22N2S2 — CID 107455206

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CCN(Cc2ccc(C(N)=S)cc2)CCS1
InChIInChI=1S/C15H22N2S2/c1-15(2)7-8-17(9-10-19-15)11-12-3-5-13(6-4-12)14(16)18/h3-6H,7-11H2,1-2H3,(H2,16,18)
InChIKeyFCCNBNPRKRLRHD-UHFFFAOYSA-N
MW294.49 g/mol
LogP3.04
Rot. Bonds3

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide (PubChem CID 107455206) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
PubChem CID107455206
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CCN(Cc2ccc(C(N)=S)cc2)CCS1
InChIInChI=1S/C15H22N2S2/c1-15(2)7-8-17(9-10-19-15)11-12-3-5-13(6-4-12)14(16)18/h3-6H,7-11H2,1-2H3,(H2,16,18)
InChIKeyFCCNBNPRKRLRHD-UHFFFAOYSA-N
XLogP3.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 53.04
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

4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
CID 107453592
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide
CID 107458810
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63219949
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107455552
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 43246141
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-propylpyridin-2-amine
CID 107459113

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide (CID 107455206) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide is CC1(C)CCN(Cc2ccc(C(N)=S)cc2)CCS1.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide?
The InChIKey is FCCNBNPRKRLRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-15(2)7-8-17(9-10-19-15)11-12-3-5-13(6-4-12)14(16)18/h3-6H,7-11H2,1-2H3,(H2,16,18).
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide has a molecular weight of 294.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).