[[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea

C15H17N5OS — CID 912143

IUPAC[[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea
SMILESCc1cc(C)nc(SCC(=NNC(N)=O)c2ccccc2)n1
InChIInChI=1S/C15H17N5OS/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,16,20,21)
InChIKeyCIBZLLBVYXADCM-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.26
Rot. Bonds5

About [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea

[[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea (PubChem CID 912143) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea.

Molecular Properties

Compound Name[[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea
PubChem CID912143
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name[[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea
SMILESCc1cc(C)nc(SCC(=NNC(N)=O)c2ccccc2)n1
InChIInChI=1S/C15H17N5OS/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,16,20,21)
InChIKeyCIBZLLBVYXADCM-UHFFFAOYSA-N
XLogP2.26
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ferimzone
CID 9013425
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4,6-dimethyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]pyrimidin-2-amine
CID 9641063
4,6-dimethyl-2-{(2E)-2-[(3E)-4-phenylbut-3-en-2-ylidene]hydrazinyl}pyrimidine
CID 5424411
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(1E)-1-(3-nitrophenyl)ethylidene]acetohydrazide
CID 5450232
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide
CID 6861951
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 863284
Diphenylmethanone (4,6-dimethylpyrimidin-2-yl)hydrazone
CID 4127730
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N'-(1-phenylethylidene)acetohydrazide
CID 5433375
N-[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino]-4,6-dimethylpyrimidin-2-amine
CID 6036397
(E)-2-((4,6-dimethylpyrimidin-2-yl)thio)-N'-((Z)-2-methyl-3-phenylallylidene)acetohydrazide
CID 6861955
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(1E)-1-(4-nitrophenyl)ethylidene]acetohydrazide
CID 5521883

Frequently Asked Questions

What is the IUPAC name of [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea?
The IUPAC name of [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea (CID 912143) is [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea.
What is the SMILES notation for [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea?
The canonical SMILES for [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea is Cc1cc(C)nc(SCC(=NNC(N)=O)c2ccccc2)n1.
What is the InChIKey of [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea?
The InChIKey is CIBZLLBVYXADCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,16,20,21).
What are the key properties of [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea?
[[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea has a molecular weight of 315.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]urea is sourced from PubChem (CID 912143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).