1-(5-nitropyrimidin-2-yl)-3-phenylthiourea

C11H9N5O2S — CID 171396621

IUPAC1-(5-nitropyrimidin-2-yl)-3-phenylthiourea
SMILESO=[N+]([O-])c1cnc(NC(=S)Nc2ccccc2)nc1
InChIInChI=1S/C11H9N5O2S/c17-16(18)9-6-12-10(13-7-9)15-11(19)14-8-4-2-1-3-5-8/h1-7H,(H2,12,13,14,15,19)
InChIKeyHZZYUVFBVNFHPC-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.19
Rot. Bonds3

About 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea

1-(5-nitropyrimidin-2-yl)-3-phenylthiourea (PubChem CID 171396621) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(5-nitropyrimidin-2-yl)-3-phenylthiourea
PubChem CID171396621
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Name1-(5-nitropyrimidin-2-yl)-3-phenylthiourea
SMILESO=[N+]([O-])c1cnc(NC(=S)Nc2ccccc2)nc1
InChIInChI=1S/C11H9N5O2S/c17-16(18)9-6-12-10(13-7-9)15-11(19)14-8-4-2-1-3-5-8/h1-7H,(H2,12,13,14,15,19)
InChIKeyHZZYUVFBVNFHPC-UHFFFAOYSA-N
XLogP2.19
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
CID 165060570
1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 23933123
4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 5022227
2-(5-nitropyrimidin-2-yl)-1,1-diphenylhydrazine
CID 3090119
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
2-(5-nitro-2-pyridinyl)-1-phenylguanidine
CID 100573340
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea (CID 171396621) is 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea is O=[N+]([O-])c1cnc(NC(=S)Nc2ccccc2)nc1.
What is the InChIKey of 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea?
The InChIKey is HZZYUVFBVNFHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S/c17-16(18)9-6-12-10(13-7-9)15-11(19)14-8-4-2-1-3-5-8/h1-7H,(H2,12,13,14,15,19).
What are the key properties of 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea?
1-(5-nitropyrimidin-2-yl)-3-phenylthiourea has a molecular weight of 275.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitropyrimidin-2-yl)-3-phenylthiourea is sourced from PubChem (CID 171396621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).