3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione

C10H11N3S3 — CID 88526850

IUPAC3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione
SMILESS=C1NCCN1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C3H6N2S/c9-7-8-5-3-1-2-4-6(5)10-7;6-3-4-1-2-5-3/h1-4H,(H,8,9);1-2H2,(H2,4,5,6)
InChIKeyDSBYCRWMRRBYMP-UHFFFAOYSA-N
MW269.42 g/mol
LogP2.42
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione

3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione (PubChem CID 88526850) has the molecular formula C10H11N3S3 and a molecular weight of 269.42 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione
PubChem CID88526850
Molecular FormulaC10H11N3S3
Molecular Weight269.42 g/mol
Exact Mass269.01
IUPAC Name3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione
SMILESS=C1NCCN1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C3H6N2S/c9-7-8-5-3-1-2-4-6(5)10-7;6-3-4-1-2-5-3/h1-4H,(H,8,9);1-2H2,(H2,4,5,6)
InChIKeyDSBYCRWMRRBYMP-UHFFFAOYSA-N
XLogP2.42
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enylthiourea
CID 5754122
1-Cyclopentyl-3-[2-(methylsulfanyl)phenyl]thiourea
CID 19648710
2(3H)-Benzothiazolethione, compd. with N-butyl-1-butanamine (1:1)
CID 3034709
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
2(3H)-Benzothiazolethione, compd. with N-ethylethanamine (1:1)
CID 3036970
2(3H)-Benzothiazolethione, compd. with cyclohexanamine (1:1)
CID 14299121
1-(3-Methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enylthiourea
CID 1870934
2,3-Dihydro-1,3-benzothiazol-2-amine
CID 14118883
2-Methylsulfanyl-2,3-dihydro-1,3-benzothiazole
CID 18707293

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione (CID 88526850) is 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione is S=C1NCCN1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione?
The InChIKey is DSBYCRWMRRBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C3H6N2S/c9-7-8-5-3-1-2-4-6(5)10-7;6-3-4-1-2-5-3/h1-4H,(H,8,9);1-2H2,(H2,4,5,6).
What are the key properties of 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione?
3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione has a molecular weight of 269.42 g/mol, XLogP of 2.42, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione is sourced from PubChem (CID 88526850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).