[4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride

C5H8Cl2N4S — CID 43834453

IUPAC[4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]c1nc(CCl)cs1.[Cl-]
InChIInChI=1S/C5H7ClN4S.ClH/c6-1-3-2-11-5(9-3)10-4(7)8;/h2H,1H2,(H4,7,8,9,10);1H
InChIKeyHPXWWLGOFMSKHV-UHFFFAOYSA-N
MW227.12 g/mol
LogP-4.13
Rot. Bonds2

About [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride

[4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride (PubChem CID 43834453) has the molecular formula C5H8Cl2N4S and a molecular weight of 227.12 g/mol. Its IUPAC name is [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name[4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride
PubChem CID43834453
Molecular FormulaC5H8Cl2N4S
Molecular Weight227.12 g/mol
Exact Mass225.98
IUPAC Name[4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]c1nc(CCl)cs1.[Cl-]
InChIInChI=1S/C5H7ClN4S.ClH/c6-1-3-2-11-5(9-3)10-4(7)8;/h2H,1H2,(H4,7,8,9,10);1H
InChIKeyHPXWWLGOFMSKHV-UHFFFAOYSA-N
XLogP-4.13
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 5-4.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride?
The IUPAC name of [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride (CID 43834453) is [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride.
What is the SMILES notation for [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride?
The canonical SMILES for [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride is NC(N)=[NH+]c1nc(CCl)cs1.[Cl-].
What is the InChIKey of [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride?
The InChIKey is HPXWWLGOFMSKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN4S.ClH/c6-1-3-2-11-5(9-3)10-4(7)8;/h2H,1H2,(H4,7,8,9,10);1H.
What are the key properties of [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride?
[4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride has a molecular weight of 227.12 g/mol, XLogP of -4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)-1,3-thiazol-2-yl]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 43834453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).