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

C17H20N7OS2+ — CID 135749002

IUPAC[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCc1ccc(NC(N)=[NH+]c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H19N7OS2/c1-9-4-5-13(10(2)6-9)20-15(18)22-16-19-12(7-14(25)21-16)8-26-17-24-23-11(3)27-17/h4-7H,8H2,1-3H3,(H4,18,19,20,21,22,25)/p+1
InChIKeyKCSCWUBVNMKIKN-UHFFFAOYSA-O
MW402.53 g/mol
LogP0.98
Rot. Bonds5

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

[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium (PubChem CID 135749002) has the molecular formula C17H20N7OS2+ and a molecular weight of 402.53 g/mol. Its IUPAC name is [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
PubChem CID135749002
Molecular FormulaC17H20N7OS2+
Molecular Weight402.53 g/mol
Exact Mass402.12
IUPAC Name[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
SMILESCc1ccc(NC(N)=[NH+]c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H19N7OS2/c1-9-4-5-13(10(2)6-9)20-15(18)22-16-19-12(7-14(25)21-16)8-26-17-24-23-11(3)27-17/h4-7H,8H2,1-3H3,(H4,18,19,20,21,22,25)/p+1
InChIKeyKCSCWUBVNMKIKN-UHFFFAOYSA-O
XLogP0.98
TPSA123.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 50.98
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-methylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135797972
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 135896220
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2,4-dimethylphenyl)benzamide
CID 980257
[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
CID 135690247
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
1-(2,4-dimethylphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135481551
N-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2210749
[amino-(2,3-dimethylanilino)methylidene]-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]azanium
CID 135738710
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216

Frequently Asked Questions

What is the IUPAC name of [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
The IUPAC name of [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium (CID 135749002) is [amino-(2,4-dimethylanilino)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-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
The canonical SMILES for [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium is Cc1ccc(NC(N)=[NH+]c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)c(C)c1.
What is the InChIKey of [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
The InChIKey is KCSCWUBVNMKIKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N7OS2/c1-9-4-5-13(10(2)6-9)20-15(18)22-16-19-12(7-14(25)21-16)8-26-17-24-23-11(3)27-17/h4-7H,8H2,1-3H3,(H4,18,19,20,21,22,25)/p+1.
What are the key properties of [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium?
[amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium has a molecular weight of 402.53 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2,4-dimethylanilino)methylidene]-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]azanium is sourced from PubChem (CID 135749002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).