4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione

C14H14N4S2 — CID 890823

IUPAC4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione
SMILESC=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S
InChIInChI=1S/C14H14N4S2/c1-3-8-18-12(15)11(20-14(18)19)13-16-9-6-4-5-7-10(9)17(13)2/h3-7H,1,8,15H2,2H3
InChIKeyCRWXYROJUWZFOO-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.60
Rot. Bonds3

About 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione

4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione (PubChem CID 890823) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione
PubChem CID890823
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione
SMILESC=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S
InChIInChI=1S/C14H14N4S2/c1-3-8-18-12(15)11(20-14(18)19)13-16-9-6-4-5-7-10(9)17(13)2/h3-7H,1,8,15H2,2H3
InChIKeyCRWXYROJUWZFOO-UHFFFAOYSA-N
XLogP3.60
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione?
The IUPAC name of 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione (CID 890823) is 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione is C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S.
What is the InChIKey of 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione?
The InChIKey is CRWXYROJUWZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-3-8-18-12(15)11(20-14(18)19)13-16-9-6-4-5-7-10(9)17(13)2/h3-7H,1,8,15H2,2H3.
What are the key properties of 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione?
4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione has a molecular weight of 302.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazole-2-thione is sourced from PubChem (CID 890823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).