(4-ethyl-1,3-benzothiazol-2-yl)thiourea

C10H11N3S2 — CID 30032212

IUPAC(4-ethyl-1,3-benzothiazol-2-yl)thiourea
SMILESCCc1cccc2sc(NC(N)=S)nc12
InChIInChI=1S/C10H11N3S2/c1-2-6-4-3-5-7-8(6)12-10(15-7)13-9(11)14/h3-5H,2H2,1H3,(H3,11,12,13,14)
InChIKeyKKOZFPWSSCAWAU-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.51
Rot. Bonds2

About (4-ethyl-1,3-benzothiazol-2-yl)thiourea

(4-ethyl-1,3-benzothiazol-2-yl)thiourea (PubChem CID 30032212) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is (4-ethyl-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name(4-ethyl-1,3-benzothiazol-2-yl)thiourea
PubChem CID30032212
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name(4-ethyl-1,3-benzothiazol-2-yl)thiourea
SMILESCCc1cccc2sc(NC(N)=S)nc12
InChIInChI=1S/C10H11N3S2/c1-2-6-4-3-5-7-8(6)12-10(15-7)13-9(11)14/h3-5H,2H2,1H3,(H3,11,12,13,14)
InChIKeyKKOZFPWSSCAWAU-UHFFFAOYSA-N
XLogP2.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea
CID 43866579
methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
CID 30032355
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7202698
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 121080923
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 121082548
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)urea
CID 121082547
N-(4-ethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 7189824
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41235427
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 41235420
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 43989583
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 18587080

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of (4-ethyl-1,3-benzothiazol-2-yl)thiourea (CID 30032212) is (4-ethyl-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for (4-ethyl-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for (4-ethyl-1,3-benzothiazol-2-yl)thiourea is CCc1cccc2sc(NC(N)=S)nc12.
What is the InChIKey of (4-ethyl-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is KKOZFPWSSCAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-2-6-4-3-5-7-8(6)12-10(15-7)13-9(11)14/h3-5H,2H2,1H3,(H3,11,12,13,14).
What are the key properties of (4-ethyl-1,3-benzothiazol-2-yl)thiourea?
(4-ethyl-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 237.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 30032212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).