7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide

C11H22N2S2 — CID 107265793

IUPAC7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide
SMILESCC(C)NC(=S)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H22N2S2/c1-9(2)12-10(14)13-6-5-11(3,4)15-8-7-13/h9H,5-8H2,1-4H3,(H,12,14)
InChIKeyFODRTLQPLWNVHL-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.49
Rot. Bonds1

About 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide

7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide (PubChem CID 107265793) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide.

Molecular Properties

Compound Name7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide
PubChem CID107265793
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide
SMILESCC(C)NC(=S)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H22N2S2/c1-9(2)12-10(14)13-6-5-11(3,4)15-8-7-13/h9H,5-8H2,1-4H3,(H,12,14)
InChIKeyFODRTLQPLWNVHL-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
CID 107455059
3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide
CID 131041967
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
N-propan-2-ylpiperazine-1-carbothioamide
CID 57357186
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 107457525
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
CID 107457402

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide?
The IUPAC name of 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide (CID 107265793) is 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide.
What is the SMILES notation for 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide?
The canonical SMILES for 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide is CC(C)NC(=S)N1CCSC(C)(C)CC1.
What is the InChIKey of 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide?
The InChIKey is FODRTLQPLWNVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-9(2)12-10(14)13-6-5-11(3,4)15-8-7-13/h9H,5-8H2,1-4H3,(H,12,14).
What are the key properties of 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide?
7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide has a molecular weight of 246.44 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide is sourced from PubChem (CID 107265793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).