1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea

C18H25N5O2S2 — CID 8749401

IUPAC1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCCCCn1nc(C(=O)NNC(=S)NCCCSC)c2ccccc2c1=O
InChIInChI=1S/C18H25N5O2S2/c1-3-4-11-23-17(25)14-9-6-5-8-13(14)15(22-23)16(24)20-21-18(26)19-10-7-12-27-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeySXGVQFLUIGFOHT-UHFFFAOYSA-N
MW407.57 g/mol
LogP2.06
Rot. Bonds8

About 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea

1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8749401) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8749401
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCCCCn1nc(C(=O)NNC(=S)NCCCSC)c2ccccc2c1=O
InChIInChI=1S/C18H25N5O2S2/c1-3-4-11-23-17(25)14-9-6-5-8-13(14)15(22-23)16(24)20-21-18(26)19-10-7-12-27-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeySXGVQFLUIGFOHT-UHFFFAOYSA-N
XLogP2.06
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea 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

1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
CID 8747612
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 8746128

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8749401) is 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea is CCCCn1nc(C(=O)NNC(=S)NCCCSC)c2ccccc2c1=O.
What is the InChIKey of 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is SXGVQFLUIGFOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-3-4-11-23-17(25)14-9-6-5-8-13(14)15(22-23)16(24)20-21-18(26)19-10-7-12-27-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,20,24)(H2,19,21,26).
What are the key properties of 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 407.57 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8749401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).