N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine

C10H13N3S — CID 142857292

IUPACN-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C\C=C\CNc1nnc(C)s1
InChIInChI=1S/C10H13N3S/c1-3-4-5-6-7-8-11-10-13-12-9(2)14-10/h3-7H,1,8H2,2H3,(H,11,13)/b5-4-,7-6+
InChIKeyJATMLXJAAMKTPB-SCFJQAPRSA-N
MW207.30 g/mol
LogP2.56
Rot. Bonds5

About N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine

N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 142857292) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID142857292
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C\C=C\CNc1nnc(C)s1
InChIInChI=1S/C10H13N3S/c1-3-4-5-6-7-8-11-10-13-12-9(2)14-10/h3-7H,1,8H2,2H3,(H,11,13)/b5-4-,7-6+
InChIKeyJATMLXJAAMKTPB-SCFJQAPRSA-N
XLogP2.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 407391
N-(3-methylbut-2-enyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 103525278
(E)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]but-2-ene-1,4-diamine
CID 114449996
5-(difluoromethyl)-N-(3-methylbut-2-enyl)-1,3,4-thiadiazol-2-amine
CID 130173044
5-methyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine;hydrochloride
CID 24181094
2-(Allylamino)-5-ethyl-1,3,4-thiadiazole
CID 554185
N-ethyl-5-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 21544991
5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine
CID 59994207
N,5-bis(prop-2-enyl)-1,3,4-thiadiazol-2-amine
CID 70587257
N,5-dimethyl-1,3,4-thiadiazol-2-amine;(3Z,5Z)-hepta-1,3,5-triene
CID 142857319
[(5-Ethyl(1,3,4-thiadiazol-2-yl))amino](prop-2-enylamino)methane-1-thione
CID 4755217
[(5-Methyl(1,3,4-thiadiazol-2-yl))amino](prop-2-enylamino)methane-1-thione
CID 4763296

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 142857292) is N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine is C=C/C=C\C=C\CNc1nnc(C)s1.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JATMLXJAAMKTPB-SCFJQAPRSA-N. The full InChI is InChI=1S/C10H13N3S/c1-3-4-5-6-7-8-11-10-13-12-9(2)14-10/h3-7H,1,8H2,2H3,(H,11,13)/b5-4-,7-6+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 207.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 142857292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).