4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide

C17H22N4OS — CID 159240241

IUPAC4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide
SMILESCCCCCc1ncc(C(=S)NO)c(NCc2ccccc2)n1
InChIInChI=1S/C17H22N4OS/c1-2-3-5-10-15-18-12-14(17(23)21-22)16(20-15)19-11-13-8-6-4-7-9-13/h4,6-9,12,22H,2-3,5,10-11H2,1H3,(H,21,23)(H,18,19,20)
InChIKeyKTZNIILJYNKZAU-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.48
Rot. Bonds8

About 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide

4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide (PubChem CID 159240241) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide
PubChem CID159240241
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide
SMILESCCCCCc1ncc(C(=S)NO)c(NCc2ccccc2)n1
InChIInChI=1S/C17H22N4OS/c1-2-3-5-10-15-18-12-14(17(23)21-22)16(20-15)19-11-13-8-6-4-7-9-13/h4,6-9,12,22H,2-3,5,10-11H2,1H3,(H,21,23)(H,18,19,20)
InChIKeyKTZNIILJYNKZAU-UHFFFAOYSA-N
XLogP3.48
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide 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

5-N-methyl-2-pentyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrimidine-4,5-diamine
CID 178100294
4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 53215102
[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methanol
CID 15657933
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
9-benzyl-2-pentylpurine
CID 54073118
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
4-N-benzyl-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80980993
2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 178100026
hexylbenzene;hydrogen peroxide
CID 90001206
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
N-ethyl-5-iodo-2-(2-phenylethyl)pyrimidin-4-amine
CID 66304134

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide?
The IUPAC name of 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide (CID 159240241) is 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide?
The canonical SMILES for 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide is CCCCCc1ncc(C(=S)NO)c(NCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide?
The InChIKey is KTZNIILJYNKZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-3-5-10-15-18-12-14(17(23)21-22)16(20-15)19-11-13-8-6-4-7-9-13/h4,6-9,12,22H,2-3,5,10-11H2,1H3,(H,21,23)(H,18,19,20).
What are the key properties of 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide?
4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide has a molecular weight of 330.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide is sourced from PubChem (CID 159240241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).