3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea

C10H11N3S2 — CID 946666

IUPAC3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C10H11N3S2/c1-13(2)10(14)12-9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3,(H,11,12,14)
InChIKeySHKIAKVYCNVNHP-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.55
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea

3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea (PubChem CID 946666) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
PubChem CID946666
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C10H11N3S2/c1-13(2)10(14)12-9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3,(H,11,12,14)
InChIKeySHKIAKVYCNVNHP-UHFFFAOYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea (CID 946666) is 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
The InChIKey is SHKIAKVYCNVNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-13(2)10(14)12-9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3,(H,11,12,14).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea?
3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea has a molecular weight of 237.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1,1-dimethylthiourea is sourced from PubChem (CID 946666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).