2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide

C10H20N2S2 — CID 130949441

IUPAC2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide
SMILESCC1CCN(CC(C)C(N)=S)CCS1
InChIInChI=1S/C10H20N2S2/c1-8(10(11)13)7-12-4-3-9(2)14-6-5-12/h8-9H,3-7H2,1-2H3,(H2,11,13)
InChIKeyFJDNHXPMSFUKBT-UHFFFAOYSA-N
MW232.42 g/mol
LogP1.74
Rot. Bonds3

About 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide

2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide (PubChem CID 130949441) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide
PubChem CID130949441
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC Name2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide
SMILESCC1CCN(CC(C)C(N)=S)CCS1
InChIInChI=1S/C10H20N2S2/c1-8(10(11)13)7-12-4-3-9(2)14-6-5-12/h8-9H,3-7H2,1-2H3,(H2,11,13)
InChIKeyFJDNHXPMSFUKBT-UHFFFAOYSA-N
XLogP1.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 51.74
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

3,3,3-Trifluoro-2-(1,4-thiazepan-4-ylmethyl)propanethioamide
CID 103368585
2-[(7,7-Dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 107455210
2,2-dimethyl-N-(2-methylpropyl)-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 55056311
2-Methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 61418669
3-(1,4-Thiazepan-4-yl)propanethioamide
CID 61419395
4-(1,4-Thiazepan-4-yl)butanethioamide
CID 61419452
2-Methyl-3-(1,4-thiazepan-4-yl)propanethioamide
CID 61419559
3-(1,4-Thiazepan-4-yl)pentanethioamide
CID 61419560
3-(1,4-Thiazepan-4-yl)butanethioamide
CID 61419827
5-(1,4-Thiazepan-4-yl)pentanethioamide
CID 61522626
2-(1,4-Thiazepan-4-yl)butanethioamide
CID 61697708
N-(2-methylpropyl)-4-(1,4-thiazepan-4-yl)butan-1-amine
CID 62411692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide (CID 130949441) is 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide is CC1CCN(CC(C)C(N)=S)CCS1.
What is the InChIKey of 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide?
The InChIKey is FJDNHXPMSFUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S2/c1-8(10(11)13)7-12-4-3-9(2)14-6-5-12/h8-9H,3-7H2,1-2H3,(H2,11,13).
What are the key properties of 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide?
2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide has a molecular weight of 232.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanethioamide is sourced from PubChem (CID 130949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).