N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide

C10H20N2S2 — CID 115587662

IUPACN-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
SMILESCC(C)CNC(=S)N1CCCSCC1
InChIInChI=1S/C10H20N2S2/c1-9(2)8-11-10(13)12-4-3-6-14-7-5-12/h9H,3-8H2,1-2H3,(H,11,13)
InChIKeyRNXXNFOOPRITFA-UHFFFAOYSA-N
MW232.42 g/mol
LogP1.96
Rot. Bonds2

About N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide

N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide (PubChem CID 115587662) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
PubChem CID115587662
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC NameN-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
SMILESCC(C)CNC(=S)N1CCCSCC1
InChIInChI=1S/C10H20N2S2/c1-9(2)8-11-10(13)12-4-3-6-14-7-5-12/h9H,3-8H2,1-2H3,(H,11,13)
InChIKeyRNXXNFOOPRITFA-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 51.96
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

N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
CID 115587666
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
CID 86999010
3-methyl-N-(2-methylpropyl)thiomorpholine-4-carbothioamide
CID 115641145
N-(2-methylpropyl)-4-piperidin-1-ylpiperidine-1-carbothioamide
CID 115583674
4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 113236850
3,3-dimethyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 115623852
3,4-dimethyl-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115662509
3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115609923
N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide
CID 104885614
N-[(2R)-2-hydroxypropyl]thiomorpholine-4-carboxamide
CID 130616990
3-(2-hydroxyethyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 107227325
3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 116508593

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide?
The IUPAC name of N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide (CID 115587662) is N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide.
What is the SMILES notation for N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide?
The canonical SMILES for N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide is CC(C)CNC(=S)N1CCCSCC1.
What is the InChIKey of N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide?
The InChIKey is RNXXNFOOPRITFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S2/c1-9(2)8-11-10(13)12-4-3-6-14-7-5-12/h9H,3-8H2,1-2H3,(H,11,13).
What are the key properties of N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide?
N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide has a molecular weight of 232.42 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide is sourced from PubChem (CID 115587662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).