S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate

C15H21NOS — CID 46854308

IUPACS-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate
SMILESCCCCNC(=O)SC/C=C/c1ccc(C)cc1
InChIInChI=1S/C15H21NOS/c1-3-4-11-16-15(17)18-12-5-6-14-9-7-13(2)8-10-14/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)/b6-5+
InChIKeyYFGAQRYUXNCKEM-AATRIKPKSA-N
MW263.41 g/mol
LogP4.25
Rot. Bonds6

About S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate

S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate (PubChem CID 46854308) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate.

Molecular Properties

Compound NameS-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate
PubChem CID46854308
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameS-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate
SMILESCCCCNC(=O)SC/C=C/c1ccc(C)cc1
InChIInChI=1S/C15H21NOS/c1-3-4-11-16-15(17)18-12-5-6-14-9-7-13(2)8-10-14/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)/b6-5+
InChIKeyYFGAQRYUXNCKEM-AATRIKPKSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
CID 46854148
1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907214
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-N-(4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 55593221

Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate?
The IUPAC name of S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate (CID 46854308) is S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate.
What is the SMILES notation for S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate?
The canonical SMILES for S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate is CCCCNC(=O)SC/C=C/c1ccc(C)cc1.
What is the InChIKey of S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate?
The InChIKey is YFGAQRYUXNCKEM-AATRIKPKSA-N. The full InChI is InChI=1S/C15H21NOS/c1-3-4-11-16-15(17)18-12-5-6-14-9-7-13(2)8-10-14/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)/b6-5+.
What are the key properties of S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate?
S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate has a molecular weight of 263.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate is sourced from PubChem (CID 46854308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).