N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide

C13H15N5OS — CID 10661107

IUPACN-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIInChI=1S/C13H15N5OS/c1-8(19)16-6-9-2-4-10(5-3-9)11-7-20-13(17-11)18-12(14)15/h2-5,7H,6H2,1H3,(H,16,19)(H4,14,15,17,18)
InChIKeyWFIWSBGQQCNRKZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.35
Rot. Bonds4

About N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide

N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide (PubChem CID 10661107) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
PubChem CID10661107
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIInChI=1S/C13H15N5OS/c1-8(19)16-6-9-2-4-10(5-3-9)11-7-20-13(17-11)18-12(14)15/h2-5,7H,6H2,1H3,(H,16,19)(H4,14,15,17,18)
InChIKeyWFIWSBGQQCNRKZ-UHFFFAOYSA-N
XLogP1.35
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide (CID 10661107) is N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(N=C(N)N)n2)cc1.
What is the InChIKey of N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is WFIWSBGQQCNRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8(19)16-6-9-2-4-10(5-3-9)11-7-20-13(17-11)18-12(14)15/h2-5,7H,6H2,1H3,(H,16,19)(H4,14,15,17,18).
What are the key properties of N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 289.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 10661107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).