3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea

C11H12N4S2 — CID 46202551

IUPAC3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/c1nc2ccccc2s1
InChIInChI=1S/C11H12N4S2/c1-15(2)11(16)14-12-7-10-13-8-5-3-4-6-9(8)17-10/h3-7H,1-2H3,(H,14,16)/b12-7+
InChIKeyABPSNKQSKCJNIJ-KPKJPENVSA-N
MW264.38 g/mol
LogP2.07
Rot. Bonds2

About 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea

3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea (PubChem CID 46202551) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea
PubChem CID46202551
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/c1nc2ccccc2s1
InChIInChI=1S/C11H12N4S2/c1-15(2)11(16)14-12-7-10-13-8-5-3-4-6-9(8)17-10/h3-7H,1-2H3,(H,14,16)/b12-7+
InChIKeyABPSNKQSKCJNIJ-KPKJPENVSA-N
XLogP2.07
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Methylbenzothiazole
CID 8446
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-Diisopropyl-2-benzothiazolesulfenamide
CID 7228
2-Benzothiazolemethanamine
CID 350414
2-(1,3-Benzothiazol-2-yl)ethan-1-amine
CID 4962595
N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 9566818
2-Ethyl-1,3-benzothiazole
CID 638567
2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide
CID 2849359
ST050344
CID 567790
Benzothiazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 2729630
Benzothiazolium, 3-ethyl-, iodide (1:1)
CID 10017139
3-(1,3-Benzothiazol-2-yl)-1,1-dimethylthiourea
CID 946666

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea (CID 46202551) is 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea is CN(C)C(=S)N/N=C/c1nc2ccccc2s1.
What is the InChIKey of 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea?
The InChIKey is ABPSNKQSKCJNIJ-KPKJPENVSA-N. The full InChI is InChI=1S/C11H12N4S2/c1-15(2)11(16)14-12-7-10-13-8-5-3-4-6-9(8)17-10/h3-7H,1-2H3,(H,14,16)/b12-7+.
What are the key properties of 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea?
3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea has a molecular weight of 264.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 46202551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).