(6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea

C11H10N4OS — CID 66489204

IUPAC(6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea
SMILESNC(=S)Nc1ncc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H10N4OS/c12-10(17)15-11-13-6-8(9(16)14-11)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17)
InChIKeyCEMKZWOYKFNUMH-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.09
Rot. Bonds2

About (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea

(6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea (PubChem CID 66489204) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name(6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea
PubChem CID66489204
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name(6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea
SMILESNC(=S)Nc1ncc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H10N4OS/c12-10(17)15-11-13-6-8(9(16)14-11)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17)
InChIKeyCEMKZWOYKFNUMH-UHFFFAOYSA-N
XLogP1.09
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-5-(3-methylphenyl)-1H-pyrimidin-6-one
CID 131860822
6-oxo-5-phenyl-1H-pyrimidine-2-carbonitrile
CID 13138678
methyl N-(5-phenyl-1H-imidazol-2-yl)carbamate
CID 141231545
1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591502
1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89492770
2-amino-5-pyridin-4-yl-1H-pyrimidin-6-one
CID 117260877
2-(aminomethyl)-5-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 84694529
5-(4-methoxyphenyl)-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 70497484
1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591484
N-[5-(4-methylphenyl)-1H-imidazol-2-yl]-4-phenyl-1H-pyrrole-3-carboxamide
CID 56930905
1-(6-methyl-2-oxo-4-phenyl-1H-pyridin-3-yl)-3-pyridin-2-ylthiourea
CID 171934218
N-[5-(4-methylphenyl)-1H-imidazol-2-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 56931422

Frequently Asked Questions

What is the IUPAC name of (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea?
The IUPAC name of (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea (CID 66489204) is (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea.
What is the SMILES notation for (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea?
The canonical SMILES for (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea is NC(=S)Nc1ncc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea?
The InChIKey is CEMKZWOYKFNUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-10(17)15-11-13-6-8(9(16)14-11)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17).
What are the key properties of (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea?
(6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea has a molecular weight of 246.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-5-phenyl-1H-pyrimidin-2-yl)thiourea is sourced from PubChem (CID 66489204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).