(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide

C16H21ClN2OS — CID 17195712

IUPAC(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide
SMILESCCCN(CCC)C(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2OS/c1-3-11-19(12-4-2)16(21)18-15(20)10-7-13-5-8-14(17)9-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,18,20,21)/b10-7+
InChIKeyHGZBGVOSUPAEEE-JXMROGBWSA-N
MW324.88 g/mol
LogP3.88
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide (PubChem CID 17195712) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide
PubChem CID17195712
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide
SMILESCCCN(CCC)C(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2OS/c1-3-11-19(12-4-2)16(21)18-15(20)10-7-13-5-8-14(17)9-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,18,20,21)/b10-7+
InChIKeyHGZBGVOSUPAEEE-JXMROGBWSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(dipropylcarbamothioyl)benzamide
CID 4924321
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
CID 6231907
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221
O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate
CID 10956939
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
CID 4508506
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide (CID 17195712) is (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide is CCCN(CCC)C(=S)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide?
The InChIKey is HGZBGVOSUPAEEE-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-3-11-19(12-4-2)16(21)18-15(20)10-7-13-5-8-14(17)9-6-13/h5-10H,3-4,11-12H2,1-2H3,(H,18,20,21)/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide has a molecular weight of 324.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 17195712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).