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

C13H15N5OS — CID 71525102

IUPACN-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(Cc2ccc(N=C(N)N)cc2)cs1
InChIInChI=1S/C13H15N5OS/c1-8(19)16-13-18-11(7-20-13)6-9-2-4-10(5-3-9)17-12(14)15/h2-5,7H,6H2,1H3,(H4,14,15,17)(H,16,18,19)
InChIKeyFXIKQAMLFCOZHY-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.60
Rot. Bonds4

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

N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 71525102) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID71525102
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(Cc2ccc(N=C(N)N)cc2)cs1
InChIInChI=1S/C13H15N5OS/c1-8(19)16-13-18-11(7-20-13)6-9-2-4-10(5-3-9)17-12(14)15/h2-5,7H,6H2,1H3,(H4,14,15,17)(H,16,18,19)
InChIKeyFXIKQAMLFCOZHY-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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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Related Compounds

N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]-N-(diaminomethylidene)propanamide
CID 143197678
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 71525102) is N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(Cc2ccc(N=C(N)N)cc2)cs1.
What is the InChIKey of N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is FXIKQAMLFCOZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8(19)16-13-18-11(7-20-13)6-9-2-4-10(5-3-9)17-12(14)15/h2-5,7H,6H2,1H3,(H4,14,15,17)(H,16,18,19).
What are the key properties of N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 289.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 71525102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).