1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea

C16H19N5O2S — CID 8747100

IUPAC1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C16H19N5O2S/c1-4-9-17-16(24)19-18-14(22)13-11-7-5-6-8-12(11)15(23)21(20-13)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,18,22)(H2,17,19,24)
InChIKeyLACRDXVNKLQUDB-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.27
Rot. Bonds4

About 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea

1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea (PubChem CID 8747100) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
PubChem CID8747100
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C16H19N5O2S/c1-4-9-17-16(24)19-18-14(22)13-11-7-5-6-8-12(11)15(23)21(20-13)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,18,22)(H2,17,19,24)
InChIKeyLACRDXVNKLQUDB-UHFFFAOYSA-N
XLogP1.27
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-N-cycloheptyl-4-oxophthalazine-1-carboxamide
CID 2085247
3-methyl-4-oxo-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 2955469
N-(2,3-dimethylcyclohexyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3235593
N-isopropyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3237634
4-[(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-1,2-dihydrophthalazin-1-one
CID 2821832
3-Methyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide
CID 604579
3-benzyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107726
4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 2110254
N'-Benzoyl-3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide
CID 2674869
3,4-Dihydro-N-(1-methylpropyl)-4-oxo-1-phthalazinecarboxamide
CID 2998476
3-methyl-N-(2-methylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 3000174
N-cyclohexyl-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 4050164

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea (CID 8747100) is 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea?
The InChIKey is LACRDXVNKLQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-4-9-17-16(24)19-18-14(22)13-11-7-5-6-8-12(11)15(23)21(20-13)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,18,22)(H2,17,19,24).
What are the key properties of 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea?
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea has a molecular weight of 345.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 8747100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).