[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea

C20H20N6S — CID 72577517

IUPAC[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea
SMILESCC(=NNc1cc(-c2ccccc2)nc(C)n1)c1ccc(NC(N)=S)cc1
InChIInChI=1S/C20H20N6S/c1-13(15-8-10-17(11-9-15)24-20(21)27)25-26-19-12-18(22-14(2)23-19)16-6-4-3-5-7-16/h3-12H,1-2H3,(H3,21,24,27)(H,22,23,26)
InChIKeyLLDPEBSTDNSMMX-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.94
Rot. Bonds5

About [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea

[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea (PubChem CID 72577517) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea
PubChem CID72577517
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea
SMILESCC(=NNc1cc(-c2ccccc2)nc(C)n1)c1ccc(NC(N)=S)cc1
InChIInChI=1S/C20H20N6S/c1-13(15-8-10-17(11-9-15)24-20(21)27)25-26-19-12-18(22-14(2)23-19)16-6-4-3-5-7-16/h3-12H,1-2H3,(H3,21,24,27)(H,22,23,26)
InChIKeyLLDPEBSTDNSMMX-UHFFFAOYSA-N
XLogP3.94
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-6-phenylpyrimidin-4-amine
CID 73320073
6-(4-methoxyphenyl)-2-methyl-N-[(Z)-1-(4-methylphenyl)ethylideneamino]pyrimidin-4-amine
CID 16747550
6-(3-methoxyphenyl)-2-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]pyrimidin-4-amine
CID 59846648
N-[1-(4-fluorophenyl)ethylideneamino]-2,6-diphenylpyrimidin-4-amine
CID 2848311
6-(2-fluorophenyl)-2-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]pyrimidin-4-amine
CID 59846647
6-(2-aminophenyl)-N-[1-[4-(dimethylamino)phenyl]ethylideneamino]-2-methylpyrimidin-4-amine
CID 73320052
6-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-phenylpyrimidin-4-amine
CID 5332898
4-[C-methyl-N-[(4-methyl-6-phenylpyrimidin-2-yl)amino]carbonimidoyl]phenol
CID 2842182
4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
CID 3091873
4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenol
CID 16876818
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307

Frequently Asked Questions

What is the IUPAC name of [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea?
The IUPAC name of [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea (CID 72577517) is [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea.
What is the SMILES notation for [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea?
The canonical SMILES for [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea is CC(=NNc1cc(-c2ccccc2)nc(C)n1)c1ccc(NC(N)=S)cc1.
What is the InChIKey of [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea?
The InChIKey is LLDPEBSTDNSMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c1-13(15-8-10-17(11-9-15)24-20(21)27)25-26-19-12-18(22-14(2)23-19)16-6-4-3-5-7-16/h3-12H,1-2H3,(H3,21,24,27)(H,22,23,26).
What are the key properties of [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea?
[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea has a molecular weight of 376.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea is sourced from PubChem (CID 72577517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).