N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide

C13H16N6OS — CID 11779808

IUPACN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide
SMILESCCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1
InChIInChI=1S/C13H16N6OS/c1-2-11(20)16-6-8-4-3-5-9(17-8)10-7-21-13(18-10)19-12(14)15/h3-5,7H,2,6H2,1H3,(H,16,20)(H4,14,15,18,19)
InChIKeyKHCASDHVYCFQKQ-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.14
Rot. Bonds5

About N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide

N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide (PubChem CID 11779808) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide
PubChem CID11779808
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide
SMILESCCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1
InChIInChI=1S/C13H16N6OS/c1-2-11(20)16-6-8-4-3-5-9(17-8)10-7-21-13(18-10)19-12(14)15/h3-5,7H,2,6H2,1H3,(H,16,20)(H4,14,15,18,19)
InChIKeyKHCASDHVYCFQKQ-UHFFFAOYSA-N
XLogP1.14
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide?
The IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide (CID 11779808) is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide?
The canonical SMILES for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide is CCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1.
What is the InChIKey of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide?
The InChIKey is KHCASDHVYCFQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-2-11(20)16-6-8-4-3-5-9(17-8)10-7-21-13(18-10)19-12(14)15/h3-5,7H,2,6H2,1H3,(H,16,20)(H4,14,15,18,19).
What are the key properties of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide?
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide has a molecular weight of 304.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 11779808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).