N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide

C14H14N2S2 — CID 6096778

IUPACN-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESS=C(NCCc1ccccc1)c1ccc[nH]c1=S
InChIInChI=1S/C14H14N2S2/c17-13-12(7-4-9-15-13)14(18)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,15,17)(H,16,18)
InChIKeySMBQXOJWABXQBE-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.25
Rot. Bonds4

About N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide

N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 6096778) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID6096778
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC NameN-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESS=C(NCCc1ccccc1)c1ccc[nH]c1=S
InChIInChI=1S/C14H14N2S2/c17-13-12(7-4-9-15-13)14(18)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,15,17)(H,16,18)
InChIKeySMBQXOJWABXQBE-UHFFFAOYSA-N
XLogP3.25
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride
CID 45260909
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198
N-(2-phenylethyl)ethanethioamide
CID 58678856
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167836
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 46476246
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054344

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The IUPAC name of N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide (CID 6096778) is N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide is S=C(NCCc1ccccc1)c1ccc[nH]c1=S.
What is the InChIKey of N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is SMBQXOJWABXQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c17-13-12(7-4-9-15-13)14(18)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,15,17)(H,16,18).
What are the key properties of N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 274.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 6096778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).