2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine

C16H14F3N7OS2 — CID 135896220

IUPAC2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESCc1nnc(SCc2cc(=O)[nH]c(N=C(N)Nc3ccccc3C(F)(F)F)n2)s1
InChIInChI=1S/C16H14F3N7OS2/c1-8-25-26-15(29-8)28-7-9-6-12(27)23-14(21-9)24-13(20)22-11-5-3-2-4-10(11)16(17,18)19/h2-6H,7H2,1H3,(H4,20,21,22,23,24,27)
InChIKeyYTSLMSFEXCHPLS-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine

2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 135896220) has the molecular formula C16H14F3N7OS2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID135896220
Molecular FormulaC16H14F3N7OS2
Molecular Weight441.46 g/mol
Exact Mass441.07
IUPAC Name2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESCc1nnc(SCc2cc(=O)[nH]c(N=C(N)Nc3ccccc3C(F)(F)F)n2)s1
InChIInChI=1S/C16H14F3N7OS2/c1-8-25-26-15(29-8)28-7-9-6-12(27)23-14(21-9)24-13(20)22-11-5-3-2-4-10(11)16(17,18)19/h2-6H,7H2,1H3,(H4,20,21,22,23,24,27)
InChIKeyYTSLMSFEXCHPLS-UHFFFAOYSA-N
XLogP3.30
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
CID 137314479
1-(3-chloro-2-methylphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 136824265
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135645386
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135797972
2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-phenylphenyl)guanidine
CID 135496458
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4105913
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
CID 135526800
ethyl 2-[2-[(Z)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135414608
[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135749002
methyl 2-[2-[[amino-(2-methoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135406769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine (CID 135896220) is 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine is Cc1nnc(SCc2cc(=O)[nH]c(N=C(N)Nc3ccccc3C(F)(F)F)n2)s1.
What is the InChIKey of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is YTSLMSFEXCHPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7OS2/c1-8-25-26-15(29-8)28-7-9-6-12(27)23-14(21-9)24-13(20)22-11-5-3-2-4-10(11)16(17,18)19/h2-6H,7H2,1H3,(H4,20,21,22,23,24,27).
What are the key properties of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 441.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 135896220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).