1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea

C13H14FN5S — CID 8655396

IUPAC1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C)nc(NNC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN5S/c1-8-7-9(2)16-12(15-8)18-19-13(20)17-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,15,16,18)(H2,17,19,20)
InChIKeyIPLNKBZMUQECIW-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.55
Rot. Bonds3

About 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea

1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea (PubChem CID 8655396) has the molecular formula C13H14FN5S and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
PubChem CID8655396
Molecular FormulaC13H14FN5S
Molecular Weight291.36 g/mol
Exact Mass291.10
IUPAC Name1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C)nc(NNC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN5S/c1-8-7-9(2)16-12(15-8)18-19-13(20)17-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,15,16,18)(H2,17,19,20)
InChIKeyIPLNKBZMUQECIW-UHFFFAOYSA-N
XLogP2.55
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', '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-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
CID 8619367
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
CID 8655412
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea (CID 8655396) is 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea is Cc1cc(C)nc(NNC(=S)Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is IPLNKBZMUQECIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5S/c1-8-7-9(2)16-12(15-8)18-19-13(20)17-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,15,16,18)(H2,17,19,20).
What are the key properties of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea?
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 291.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 8655396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).