2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide

C15H21FN2S2 — CID 107455223

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCC1(C)CCN(Cc2cc(F)ccc2C(N)=S)CCS1
InChIInChI=1S/C15H21FN2S2/c1-15(2)5-6-18(7-8-20-15)10-11-9-12(16)3-4-13(11)14(17)19/h3-4,9H,5-8,10H2,1-2H3,(H2,17,19)
InChIKeyVSXWGHJNDFOMNY-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.18
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 107455223) has the molecular formula C15H21FN2S2 and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID107455223
Molecular FormulaC15H21FN2S2
Molecular Weight312.48 g/mol
Exact Mass312.11
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCC1(C)CCN(Cc2cc(F)ccc2C(N)=S)CCS1
InChIInChI=1S/C15H21FN2S2/c1-15(2)5-6-18(7-8-20-15)10-11-9-12(16)3-4-13(11)14(17)19/h3-4,9H,5-8,10H2,1-2H3,(H2,17,19)
InChIKeyVSXWGHJNDFOMNY-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.18
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

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 107458679
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64764669
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 64765611
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107455552
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide (CID 107455223) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide is CC1(C)CCN(Cc2cc(F)ccc2C(N)=S)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is VSXWGHJNDFOMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S2/c1-15(2)5-6-18(7-8-20-15)10-11-9-12(16)3-4-13(11)14(17)19/h3-4,9H,5-8,10H2,1-2H3,(H2,17,19).
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 312.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 107455223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).