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

C14H18N6OS — CID 11723411

IUPACN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide
SMILESCCCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1
InChIInChI=1S/C14H18N6OS/c1-2-4-12(21)17-7-9-5-3-6-10(18-9)11-8-22-14(19-11)20-13(15)16/h3,5-6,8H,2,4,7H2,1H3,(H,17,21)(H4,15,16,19,20)
InChIKeySCTYHRVLWAYYKZ-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.53
Rot. Bonds6

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

N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide (PubChem CID 11723411) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide
PubChem CID11723411
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide
SMILESCCCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1
InChIInChI=1S/C14H18N6OS/c1-2-4-12(21)17-7-9-5-3-6-10(18-9)11-8-22-14(19-11)20-13(15)16/h3,5-6,8H,2,4,7H2,1H3,(H,17,21)(H4,15,16,19,20)
InChIKeySCTYHRVLWAYYKZ-UHFFFAOYSA-N
XLogP1.53
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.53
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]butanamide?
The IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide (CID 11723411) is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide.
What is the SMILES notation for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide?
The canonical SMILES for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide is CCCC(=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]butanamide?
The InChIKey is SCTYHRVLWAYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-2-4-12(21)17-7-9-5-3-6-10(18-9)11-8-22-14(19-11)20-13(15)16/h3,5-6,8H,2,4,7H2,1H3,(H,17,21)(H4,15,16,19,20).
What are the key properties of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide?
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]butanamide has a molecular weight of 318.41 g/mol, XLogP of 1.53, 6 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]butanamide is sourced from PubChem (CID 11723411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).