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

C11H17N7S — CID 129199799

IUPAC2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
SMILESC=N/N=C(\C=C/C)N1CC[C@@H](Nc2nnc(N)s2)C1
InChIInChI=1S/C11H17N7S/c1-3-4-9(15-13-2)18-6-5-8(7-18)14-11-17-16-10(12)19-11/h3-4,8H,2,5-7H2,1H3,(H2,12,16)(H,14,17)/b4-3-,15-9+/t8-/m1/s1
InChIKeyLRAJONRYGFAZBP-BGIXLQSXSA-N
MW279.37 g/mol
LogP1.20
Rot. Bonds4

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

2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine (PubChem CID 129199799) has the molecular formula C11H17N7S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
PubChem CID129199799
Molecular FormulaC11H17N7S
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
SMILESC=N/N=C(\C=C/C)N1CC[C@@H](Nc2nnc(N)s2)C1
InChIInChI=1S/C11H17N7S/c1-3-4-9(15-13-2)18-6-5-8(7-18)14-11-17-16-10(12)19-11/h3-4,8H,2,5-7H2,1H3,(H2,12,16)(H,14,17)/b4-3-,15-9+/t8-/m1/s1
InChIKeyLRAJONRYGFAZBP-BGIXLQSXSA-N
XLogP1.20
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
The IUPAC name of 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) is 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine.
What is the SMILES notation for 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
The canonical SMILES for 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine is C=N/N=C(\C=C/C)N1CC[C@@H](Nc2nnc(N)s2)C1.
What is the InChIKey of 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
The InChIKey is LRAJONRYGFAZBP-BGIXLQSXSA-N. The full InChI is InChI=1S/C11H17N7S/c1-3-4-9(15-13-2)18-6-5-8(7-18)14-11-17-16-10(12)19-11/h3-4,8H,2,5-7H2,1H3,(H2,12,16)(H,14,17)/b4-3-,15-9+/t8-/m1/s1.
What are the key properties of 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?
2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 279.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3R)-1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 129199799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).