N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

C19H15ClN4O3S — CID 135840332

IUPACN-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=S)Nc3ccc(Cl)cc3)cc2c1O
InChIInChI=1S/C19H15ClN4O3S/c1-2-9-24-17(26)14-8-3-11(10-15(14)18(24)27)16(25)22-23-19(28)21-13-6-4-12(20)5-7-13/h2-8,10,26-27H,1,9H2,(H,21,28)/b23-22+
InChIKeyVLZHGZPNSAHJAY-GHVJWSGMSA-N
MW414.87 g/mol
LogP4.88
Rot. Bonds4

About N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135840332) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135840332
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC NameN-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=S)Nc3ccc(Cl)cc3)cc2c1O
InChIInChI=1S/C19H15ClN4O3S/c1-2-9-24-17(26)14-8-3-11(10-15(14)18(24)27)16(25)22-23-19(28)21-13-6-4-12(20)5-7-13/h2-8,10,26-27H,1,9H2,(H,21,28)/b23-22+
InChIKeyVLZHGZPNSAHJAY-GHVJWSGMSA-N
XLogP4.88
TPSA99.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135749960
N-(2-chlorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135574222
N-(2,4-dimethylbenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135840326
N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135625194
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 892114
2-benzyl-1,3-dihydroxy-N-(thiophene-2-carbonylimino)isoindole-5-carboxamide
CID 135723695
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121045072
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
CID 1048805

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135840332) is N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=S)Nc3ccc(Cl)cc3)cc2c1O.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is VLZHGZPNSAHJAY-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-2-9-24-17(26)14-8-3-11(10-15(14)18(24)27)16(25)22-23-19(28)21-13-6-4-12(20)5-7-13/h2-8,10,26-27H,1,9H2,(H,21,28)/b23-22+.
What are the key properties of N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 414.87 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioylimino]-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135840332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).