1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea

C14H16N4S — CID 19678097

IUPAC1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
SMILESCc1cc(C)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C14H16N4S/c1-10-8-11(2)17-13(16-10)18-14(19)15-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyNKKCZKCTWVYSQE-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.58
Rot. Bonds3

About 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea

1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea (PubChem CID 19678097) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
PubChem CID19678097
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
SMILESCc1cc(C)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C14H16N4S/c1-10-8-11(2)17-13(16-10)18-14(19)15-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyNKKCZKCTWVYSQE-UHFFFAOYSA-N
XLogP2.58
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100565983
1-benzyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100780937
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100783061
1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100783074
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782486
1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea
CID 4997236
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
N-benzyl-N'-(4,6-dimethylpyrimidin-2-yl)ethane-1,2-diamine
CID 102536498

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea (CID 19678097) is 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea is Cc1cc(C)nc(NC(=S)NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
The InChIKey is NKKCZKCTWVYSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-10-8-11(2)17-13(16-10)18-14(19)15-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea has a molecular weight of 272.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 19678097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).