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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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).