2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide

C10H15N3S2 — CID 82514827

IUPAC2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide
SMILESNC(=S)c1csc(N2CCCCCC2)n1
InChIInChI=1S/C10H15N3S2/c11-9(14)8-7-15-10(12-8)13-5-3-1-2-4-6-13/h7H,1-6H2,(H2,11,14)
InChIKeyPFHBLJYTMPPKNB-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.16
Rot. Bonds2

About 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide

2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide (PubChem CID 82514827) has the molecular formula C10H15N3S2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide
PubChem CID82514827
Molecular FormulaC10H15N3S2
Molecular Weight241.38 g/mol
Exact Mass241.07
IUPAC Name2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide
SMILESNC(=S)c1csc(N2CCCCCC2)n1
InChIInChI=1S/C10H15N3S2/c11-9(14)8-7-15-10(12-8)13-5-3-1-2-4-6-13/h7H,1-6H2,(H2,11,14)
InChIKeyPFHBLJYTMPPKNB-UHFFFAOYSA-N
XLogP2.16
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 131092459
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
2-(azepan-1-yl)-4-chloro-1,3-thiazole
CID 83155585
2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 22242781
2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568075
2-amino-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)acetic acid
CID 104527258
2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
N-(4-fluorophenyl)-2-piperidin-1-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 69168862
2-piperidin-1-yl-4-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)propan-2-yl]-1,3-thiazole
CID 27060618
2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboximidamide
CID 82514926
2-piperidin-1-yl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 126828912
2-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95557966

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide (CID 82514827) is 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide is NC(=S)c1csc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide?
The InChIKey is PFHBLJYTMPPKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S2/c11-9(14)8-7-15-10(12-8)13-5-3-1-2-4-6-13/h7H,1-6H2,(H2,11,14).
What are the key properties of 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide?
2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide has a molecular weight of 241.38 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 82514827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).