2-(1,4-thiazepan-4-yl)benzenecarbothioamide

C12H16N2S2 — CID 61419535

IUPAC2-(1,4-thiazepan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1N1CCCSCC1
InChIInChI=1S/C12H16N2S2/c13-12(15)10-4-1-2-5-11(10)14-6-3-8-16-9-7-14/h1-2,4-5H,3,6-9H2,(H2,13,15)
InChIKeyIXBXVZRQKWFYFV-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.26
Rot. Bonds2

About 2-(1,4-thiazepan-4-yl)benzenecarbothioamide

2-(1,4-thiazepan-4-yl)benzenecarbothioamide (PubChem CID 61419535) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)benzenecarbothioamide
PubChem CID61419535
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-(1,4-thiazepan-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1N1CCCSCC1
InChIInChI=1S/C12H16N2S2/c13-12(15)10-4-1-2-5-11(10)14-6-3-8-16-9-7-14/h1-2,4-5H,3,6-9H2,(H2,13,15)
InChIKeyIXBXVZRQKWFYFV-UHFFFAOYSA-N
XLogP2.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.26
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

5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107928635
2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 28600850
(2-pyrrolidin-1-ylphenyl)-thiomorpholin-4-ylmethanone
CID 168513754
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 62966714
2-(azocan-1-yl)benzenecarboximidamide
CID 28801457
N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 114017220
2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586934
2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide
CID 54985905
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-thiomorpholin-4-ylquinoline-3-carbothioamide
CID 43669618

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 2-(1,4-thiazepan-4-yl)benzenecarbothioamide (CID 61419535) is 2-(1,4-thiazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)benzenecarbothioamide is NC(=S)c1ccccc1N1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
The InChIKey is IXBXVZRQKWFYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c13-12(15)10-4-1-2-5-11(10)14-6-3-8-16-9-7-14/h1-2,4-5H,3,6-9H2,(H2,13,15).
What are the key properties of 2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
2-(1,4-thiazepan-4-yl)benzenecarbothioamide has a molecular weight of 252.41 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 61419535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).