N-(2-phenylethyl)benzenecarbothioamide

C15H15NS — CID 708576

IUPACN-(2-phenylethyl)benzenecarbothioamide
SMILESS=C(NCCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NS/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17)
InChIKeyJIFYJTCQMCHWCP-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.19
Rot. Bonds4

About N-(2-phenylethyl)benzenecarbothioamide

N-(2-phenylethyl)benzenecarbothioamide (PubChem CID 708576) has the molecular formula C15H15NS and a molecular weight of 241.36 g/mol. Its IUPAC name is N-(2-phenylethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)benzenecarbothioamide
PubChem CID708576
Molecular FormulaC15H15NS
Molecular Weight241.36 g/mol
Exact Mass241.09
IUPAC NameN-(2-phenylethyl)benzenecarbothioamide
SMILESS=C(NCCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15NS/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17)
InChIKeyJIFYJTCQMCHWCP-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
N-(2-phenylethyl)ethanethioamide
CID 58678856
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
N-(2-phenylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
CID 6096778
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
2-phenylethylcarbamothioic S-acid
CID 11116669
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
N-alumanyl-2-phenylethanamine
CID 173457545
1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
CID 140842952

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)benzenecarbothioamide?
The IUPAC name of N-(2-phenylethyl)benzenecarbothioamide (CID 708576) is N-(2-phenylethyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-phenylethyl)benzenecarbothioamide?
The canonical SMILES for N-(2-phenylethyl)benzenecarbothioamide is S=C(NCCc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-phenylethyl)benzenecarbothioamide?
The InChIKey is JIFYJTCQMCHWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,16,17).
What are the key properties of N-(2-phenylethyl)benzenecarbothioamide?
N-(2-phenylethyl)benzenecarbothioamide has a molecular weight of 241.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)benzenecarbothioamide is sourced from PubChem (CID 708576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).