1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea

C19H18N4S — CID 100559570

IUPAC1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea
SMILESCc1ccnc(NC(=S)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H18N4S/c1-14-12-13-20-18(21-14)23-19(24)22-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,1H3,(H2,20,21,22,23,24)
InChIKeyVNKIQHKIGRRJOQ-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.86
Rot. Bonds4

About 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea

1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea (PubChem CID 100559570) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea
PubChem CID100559570
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea
SMILESCc1ccnc(NC(=S)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H18N4S/c1-14-12-13-20-18(21-14)23-19(24)22-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,1H3,(H2,20,21,22,23,24)
InChIKeyVNKIQHKIGRRJOQ-UHFFFAOYSA-N
XLogP3.86
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea (CID 100559570) is 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea is Cc1ccnc(NC(=S)NC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea?
The InChIKey is VNKIQHKIGRRJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c1-14-12-13-20-18(21-14)23-19(24)22-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17H,1H3,(H2,20,21,22,23,24).
What are the key properties of 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea?
1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea has a molecular weight of 334.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100559570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).