N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide

C16H17NS2 — CID 11108957

IUPACN-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide
SMILESCCSC(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NS2/c1-2-19-16(14-11-7-4-8-12-14)17-15(18)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3,(H,17,18)
InChIKeyRLUSSNJWNKZJTB-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.40
Rot. Bonds5

About N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide

N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide (PubChem CID 11108957) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide
PubChem CID11108957
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC NameN-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide
SMILESCCSC(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NS2/c1-2-19-16(14-11-7-4-8-12-14)17-15(18)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3,(H,17,18)
InChIKeyRLUSSNJWNKZJTB-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
CID 10990098
N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide
CID 139089522
1-ethylsulfanyl-1,3-diphenylpropane-2-thione
CID 173258078
N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide
CID 11368391
ethane;1-ethylsulfanylethylbenzene
CID 91185856
ethyl benzenecarbodithioate
CID 578579
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
2-ethylsulfanyl-1,2-diphenylethanol
CID 11242365
2-ethylsulfanyl-N-methyl-2-phenylethanamine
CID 62577533
N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide
CID 11811071
2-(ethylsulfanylcarbothioylamino)-2-phenylacetic acid
CID 4104670
1-ethylsulfanylethyl benzoate
CID 132576408

Frequently Asked Questions

What is the IUPAC name of N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide?
The IUPAC name of N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide (CID 11108957) is N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide.
What is the SMILES notation for N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide?
The canonical SMILES for N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide is CCSC(NC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide?
The InChIKey is RLUSSNJWNKZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-2-19-16(14-11-7-4-8-12-14)17-15(18)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3,(H,17,18).
What are the key properties of N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide?
N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide has a molecular weight of 287.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 11108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).