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

C12H16Cl2N6OS — CID 18953876

IUPACN-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
SMILESCC(=O)NCc1ccnc(-c2csc(N=C(N)N)n2)c1.Cl.Cl
InChIInChI=1S/C12H14N6OS.2ClH/c1-7(19)16-5-8-2-3-15-9(4-8)10-6-20-12(17-10)18-11(13)14;;/h2-4,6H,5H2,1H3,(H,16,19)(H4,13,14,17,18);2*1H
InChIKeyAYCBMFXBWDEBLF-UHFFFAOYSA-N
MW363.27 g/mol
LogP1.59
Rot. Bonds4

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

N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride (PubChem CID 18953876) has the molecular formula C12H16Cl2N6OS and a molecular weight of 363.27 g/mol. Its IUPAC name is N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
PubChem CID18953876
Molecular FormulaC12H16Cl2N6OS
Molecular Weight363.27 g/mol
Exact Mass362.05
IUPAC NameN-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
SMILESCC(=O)NCc1ccnc(-c2csc(N=C(N)N)n2)c1.Cl.Cl
InChIInChI=1S/C12H14N6OS.2ClH/c1-7(19)16-5-8-2-3-15-9(4-8)10-6-20-12(17-10)18-11(13)14;;/h2-4,6H,5H2,1H3,(H,16,19)(H4,13,14,17,18);2*1H
InChIKeyAYCBMFXBWDEBLF-UHFFFAOYSA-N
XLogP1.59
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 51.59
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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Related Compounds

N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10661107
[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
CID 19439678
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677
N-[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]acetamide;hydrochloride
CID 45262727
N-[[6-[2-[(E)-[amino(morpholin-4-yl)methylidene]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956295
2-[4-[2-(hydroxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]guanidine
CID 10264073
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
CID 18953937
methyl N'-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]carbamimidothioate;hydroiodide
CID 67807358
6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-2-carboxamide;hydrochloride
CID 18953863
6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-methylpyridine-2-carboxamide;dihydrochloride
CID 18953842
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
CID 10382866
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride?
The IUPAC name of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride (CID 18953876) is N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride.
What is the SMILES notation for N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride?
The canonical SMILES for N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride is CC(=O)NCc1ccnc(-c2csc(N=C(N)N)n2)c1.Cl.Cl.
What is the InChIKey of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride?
The InChIKey is AYCBMFXBWDEBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS.2ClH/c1-7(19)16-5-8-2-3-15-9(4-8)10-6-20-12(17-10)18-11(13)14;;/h2-4,6H,5H2,1H3,(H,16,19)(H4,13,14,17,18);2*1H.
What are the key properties of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride?
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride has a molecular weight of 363.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 18953876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).