2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine

C12H20N6S — CID 146606605

IUPAC2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
SMILESCC/C=C\C(=N/C)N1CCC(Nc2nnc(N)s2)C1
InChIInChI=1S/C12H20N6S/c1-3-4-5-10(14-2)18-7-6-9(8-18)15-12-17-16-11(13)19-12/h4-5,9H,3,6-8H2,1-2H3,(H2,13,16)(H,15,17)/b5-4-,14-10+
InChIKeyJEWLKVHFABWLCW-RZPMEUHXSA-N
MW280.40 g/mol
LogP1.60
Rot. Bonds4

About 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine

2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine (PubChem CID 146606605) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
PubChem CID146606605
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
SMILESCC/C=C\C(=N/C)N1CCC(Nc2nnc(N)s2)C1
InChIInChI=1S/C12H20N6S/c1-3-4-5-10(14-2)18-7-6-9(8-18)15-12-17-16-11(13)19-12/h4-5,9H,3,6-8H2,1-2H3,(H2,13,16)(H,15,17)/b5-4-,14-10+
InChIKeyJEWLKVHFABWLCW-RZPMEUHXSA-N
XLogP1.60
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 129199799
2-N-[1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 135217534

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
The IUPAC name of 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine (CID 146606605) is 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine.
What is the SMILES notation for 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
The canonical SMILES for 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine is CC/C=C\C(=N/C)N1CCC(Nc2nnc(N)s2)C1.
What is the InChIKey of 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
The InChIKey is JEWLKVHFABWLCW-RZPMEUHXSA-N. The full InChI is InChI=1S/C12H20N6S/c1-3-4-5-10(14-2)18-7-6-9(8-18)15-12-17-16-11(13)19-12/h4-5,9H,3,6-8H2,1-2H3,(H2,13,16)(H,15,17)/b5-4-,14-10+.
What are the key properties of 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 280.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 146606605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).