1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea

C17H24N4S — CID 3619413

IUPAC1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cccc2cnncc12
InChIInChI=1S/C17H24N4S/c1-16(2,3)11-17(4,5)21-15(22)20-14-8-6-7-12-9-18-19-10-13(12)14/h6-10H,11H2,1-5H3,(H2,20,21,22)
InChIKeyDKGSIHSLCZFMLN-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.13
Rot. Bonds3

About 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 3619413) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID3619413
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cccc2cnncc12
InChIInChI=1S/C17H24N4S/c1-16(2,3)11-17(4,5)21-15(22)20-14-8-6-7-12-9-18-19-10-13(12)14/h6-10H,11H2,1-5H3,(H2,20,21,22)
InChIKeyDKGSIHSLCZFMLN-UHFFFAOYSA-N
XLogP4.13
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)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-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
phthalazin-5-ylhydrazine
CID 119093508
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 87655608
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 87656684
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724

Frequently Asked Questions

What is the IUPAC name of 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 3619413) is 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1cccc2cnncc12.
What is the InChIKey of 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is DKGSIHSLCZFMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-16(2,3)11-17(4,5)21-15(22)20-14-8-6-7-12-9-18-19-10-13(12)14/h6-10H,11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 316.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 3619413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).