1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea

C19H18FN5S — CID 100565983

IUPAC1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C19H18FN5S/c1-13-11-17(23-16-9-7-15(20)8-10-16)24-18(22-13)25-19(26)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyNEKFAKJIYIEKGF-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.15
Rot. Bonds5

About 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea

1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea (PubChem CID 100565983) has the molecular formula C19H18FN5S and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
PubChem CID100565983
Molecular FormulaC19H18FN5S
Molecular Weight367.45 g/mol
Exact Mass367.13
IUPAC Name1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
SMILESCc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C19H18FN5S/c1-13-11-17(23-16-9-7-15(20)8-10-16)24-18(22-13)25-19(26)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyNEKFAKJIYIEKGF-UHFFFAOYSA-N
XLogP4.15
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-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-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
N-[4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112917711
4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133203178
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
6-N-benzyl-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112871574
N-[3-[[2-(benzylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112915733
4-N-(3,4-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917730
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917733
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
N-[4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112915576

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea (CID 100565983) is 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea is Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea?
The InChIKey is NEKFAKJIYIEKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5S/c1-13-11-17(23-16-9-7-15(20)8-10-16)24-18(22-13)25-19(26)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea?
1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea has a molecular weight of 367.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100565983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).