1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea

C19H18ClN5O2S — CID 8746174

IUPAC1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCn1nc(C(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C19H18ClN5O2S/c1-3-25-18(27)14-7-5-4-6-13(14)16(24-25)17(26)22-23-19(28)21-12-9-8-11(2)15(20)10-12/h4-10H,3H2,1-2H3,(H,22,26)(H2,21,23,28)
InChIKeyZFNKYSIDAIADFR-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.01
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea

1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea (PubChem CID 8746174) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
PubChem CID8746174
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCn1nc(C(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C19H18ClN5O2S/c1-3-25-18(27)14-7-5-4-6-13(14)16(24-25)17(26)22-23-19(28)21-12-9-8-11(2)15(20)10-12/h4-10H,3H2,1-2H3,(H,22,26)(H2,21,23,28)
InChIKeyZFNKYSIDAIADFR-UHFFFAOYSA-N
XLogP3.01
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]thiourea
CID 8812973
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 8746128
N'-[2-(2,4-dichlorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806048
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55780340
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979951

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea (CID 8746174) is 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea is CCn1nc(C(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The InChIKey is ZFNKYSIDAIADFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-3-25-18(27)14-7-5-4-6-13(14)16(24-25)17(26)22-23-19(28)21-12-9-8-11(2)15(20)10-12/h4-10H,3H2,1-2H3,(H,22,26)(H2,21,23,28).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea has a molecular weight of 415.91 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea is sourced from PubChem (CID 8746174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).