[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium

C16H18N7OS2+ — CID 135797972

IUPAC[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCc1nnc(SCc2cc(=O)[nH]c([NH+]=C(N)Nc3ccccc3C)n2)s1
InChIInChI=1S/C16H17N7OS2/c1-9-5-3-4-6-12(9)19-14(17)21-15-18-11(7-13(24)20-15)8-25-16-23-22-10(2)26-16/h3-7H,8H2,1-2H3,(H4,17,18,19,20,21,24)/p+1
InChIKeyMTQBQWGDCJNHSO-UHFFFAOYSA-O
MW388.50 g/mol
LogP0.67
Rot. Bonds5

About [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium

[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium (PubChem CID 135797972) has the molecular formula C16H18N7OS2+ and a molecular weight of 388.50 g/mol. Its IUPAC name is [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
PubChem CID135797972
Molecular FormulaC16H18N7OS2+
Molecular Weight388.50 g/mol
Exact Mass388.10
IUPAC Name[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCc1nnc(SCc2cc(=O)[nH]c([NH+]=C(N)Nc3ccccc3C)n2)s1
InChIInChI=1S/C16H17N7OS2/c1-9-5-3-4-6-12(9)19-14(17)21-15-18-11(7-13(24)20-15)8-25-16-23-22-10(2)26-16/h3-7H,8H2,1-2H3,(H4,17,18,19,20,21,24)/p+1
InChIKeyMTQBQWGDCJNHSO-UHFFFAOYSA-O
XLogP0.67
TPSA123.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135749002
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
CID 137314479
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135896220
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
[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
CID 135738710
[amino-(naphthalen-1-ylamino)methylidene]-(4-methyl-6-oxo-1H-pyrimidin-2-yl)azanium
CID 135463316
[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
CID 135690247
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
[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500238
N-(2-aminophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60875606
2-methyl-5-[[6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,3,4-thiadiazole
CID 2227390
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410

Frequently Asked Questions

What is the IUPAC name of [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium (CID 135797972) is [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium.
What is the SMILES notation for [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium is Cc1nnc(SCc2cc(=O)[nH]c([NH+]=C(N)Nc3ccccc3C)n2)s1.
What is the InChIKey of [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
The InChIKey is MTQBQWGDCJNHSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N7OS2/c1-9-5-3-4-6-12(9)19-14(17)21-15-18-11(7-13(24)20-15)8-25-16-23-22-10(2)26-16/h3-7H,8H2,1-2H3,(H4,17,18,19,20,21,24)/p+1.
What are the key properties of [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
[amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium has a molecular weight of 388.50 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135797972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).