S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate

C14H19NOS — CID 46854148

IUPACS-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
SMILESCCCCNC(=O)SC/C=C/c1ccccc1
InChIInChI=1S/C14H19NOS/c1-2-3-11-15-14(16)17-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3,(H,15,16)/b10-7+
InChIKeyHUBMWYKVKQRPSK-JXMROGBWSA-N
MW249.38 g/mol
LogP3.94
Rot. Bonds6

About S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate

S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate (PubChem CID 46854148) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate.

Molecular Properties

Compound NameS-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
PubChem CID46854148
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameS-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
SMILESCCCCNC(=O)SC/C=C/c1ccccc1
InChIInChI=1S/C14H19NOS/c1-2-3-11-15-14(16)17-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3,(H,15,16)/b10-7+
InChIKeyHUBMWYKVKQRPSK-JXMROGBWSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.94
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-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate
CID 46854308
methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
CID 11096252
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590
(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
N-(3-phenylprop-2-enyl)hexanamide
CID 54485378
(Z)-1-(butylamino)-2-phenylethenol
CID 134892949
S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate
CID 54306818
(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one
CID 6382731
N-[(E)-4-phenylbut-3-enyl]butane-1-sulfonamide
CID 110667617
N-butyl-3-phenylprop-2-ynamide
CID 141247412
3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea
CID 42702437
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188

Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate?
The IUPAC name of S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate (CID 46854148) is S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate.
What is the SMILES notation for S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate?
The canonical SMILES for S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate is CCCCNC(=O)SC/C=C/c1ccccc1.
What is the InChIKey of S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate?
The InChIKey is HUBMWYKVKQRPSK-JXMROGBWSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-3-11-15-14(16)17-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3,(H,15,16)/b10-7+.
What are the key properties of S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate?
S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate has a molecular weight of 249.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate is sourced from PubChem (CID 46854148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).