N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide

C19H21NS — CID 10990098

IUPACN-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
SMILESCC(C)=CCC(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NS/c1-15(2)13-14-18(16-9-5-3-6-10-16)20-19(21)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3,(H,20,21)
InChIKeySZHHZYACCHDPNC-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.05
Rot. Bonds5

About N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide

N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide (PubChem CID 10990098) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
PubChem CID10990098
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC NameN-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide
SMILESCC(C)=CCC(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NS/c1-15(2)13-14-18(16-9-5-3-6-10-16)20-19(21)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3,(H,20,21)
InChIKeySZHHZYACCHDPNC-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-2-phenylhepta-1,5-dien-3-yl)benzene
CID 71416480
N-[ethylsulfanyl(phenyl)methyl]benzenecarbothioamide
CID 11108957
(3R)-3-phenyl-3-(prop-1-en-2-ylamino)propanal
CID 169128641
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
N-[(1R,2S,3S)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide;N-[(1S,2R,3R)-3-hydroxy-2-methyl-1-phenylbutyl]benzenecarbothioamide
CID 139089522
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
N-(1,2-diphenylethyl)-3-methylbut-2-en-1-amine
CID 106179833
N-(4-oxo-1,4-diphenylbutyl)acetamide
CID 13252857
4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid
CID 134948224
2-(hydroxyamino)-2-phenylethanol
CID 12782000
3-methyl-N-(3,3,3-trifluoro-1-phenylpropyl)but-2-en-1-amine
CID 103913358
2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
CID 174330576

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide?
The IUPAC name of N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide (CID 10990098) is N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide.
What is the SMILES notation for N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide?
The canonical SMILES for N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide is CC(C)=CCC(NC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide?
The InChIKey is SZHHZYACCHDPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-15(2)13-14-18(16-9-5-3-6-10-16)20-19(21)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3,(H,20,21).
What are the key properties of N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide?
N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide has a molecular weight of 295.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1-phenylpent-3-enyl)benzenecarbothioamide is sourced from PubChem (CID 10990098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).