(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid

C15H17ClN2O3S — CID 91688599

IUPAC(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(=O)NC(=S)Nc1cc(/C=C/C(=O)O)ccc1Cl
InChIInChI=1S/C15H17ClN2O3S/c1-2-3-4-13(19)18-15(22)17-12-9-10(5-7-11(12)16)6-8-14(20)21/h5-9H,2-4H2,1H3,(H,20,21)(H2,17,18,19,22)/b8-6+
InChIKeyNGPIKRJKFRASGW-SOFGYWHQSA-N
MW340.83 g/mol
LogP3.44
Rot. Bonds6

About (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid

(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid (PubChem CID 91688599) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid
PubChem CID91688599
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(=O)NC(=S)Nc1cc(/C=C/C(=O)O)ccc1Cl
InChIInChI=1S/C15H17ClN2O3S/c1-2-3-4-13(19)18-15(22)17-12-9-10(5-7-11(12)16)6-8-14(20)21/h5-9H,2-4H2,1H3,(H,20,21)(H2,17,18,19,22)/b8-6+
InChIKeyNGPIKRJKFRASGW-SOFGYWHQSA-N
XLogP3.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-3-[4-chloro-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688629
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
(E)-3-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]prop-2-enoic acid
CID 91688659
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
CID 91688642
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid (CID 91688599) is (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid is CCCCC(=O)NC(=S)Nc1cc(/C=C/C(=O)O)ccc1Cl.
What is the InChIKey of (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
The InChIKey is NGPIKRJKFRASGW-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-2-3-4-13(19)18-15(22)17-12-9-10(5-7-11(12)16)6-8-14(20)21/h5-9H,2-4H2,1H3,(H,20,21)(H2,17,18,19,22)/b8-6+.
What are the key properties of (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid has a molecular weight of 340.83 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91688599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).