3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea

C11H14N4S2 — CID 5081086

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C11H14N4S2/c1-3-15(4-2)11(16)12-8-5-6-9-10(7-8)14-17-13-9/h5-7H,3-4H2,1-2H3,(H,12,16)
InChIKeyYCDDICDQMMILSY-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.73
Rot. Bonds3

About 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea

3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea (PubChem CID 5081086) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea
PubChem CID5081086
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C11H14N4S2/c1-3-15(4-2)11(16)12-8-5-6-9-10(7-8)14-17-13-9/h5-7H,3-4H2,1-2H3,(H,12,16)
InChIKeyYCDDICDQMMILSY-UHFFFAOYSA-N
XLogP2.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethyl-6-quinoxalinyl)-1-pyrrolidinecarbothioamide
CID 797642
3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea
CID 1072934
1-(2,1,3-Benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 778344
N-2,1,3-benzothiadiazol-5-yl-N'-cyclohexylthiourea
CID 804023
N-2,1,3-benzothiadiazol-5-yl-1-piperidinecarboxamide
CID 804116
N-2,1,3-benzothiadiazol-5-yl-1-piperidinecarbothioamide
CID 804205
N-2,1,3-benzothiadiazol-5-yl-1-azepanecarboxamide
CID 804374
1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea
CID 1072944
N-2,1,3-benzothiadiazol-5-yl-N'-(2-hydroxyethyl)thiourea
CID 3354766
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
CID 6621516
N,N-diallyl-N'-2,1,3-benzothiadiazol-5-ylthiourea
CID 4177514
N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide
CID 753172

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea (CID 5081086) is 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea is CCN(CC)C(=S)Nc1ccc2nsnc2c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea?
The InChIKey is YCDDICDQMMILSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-3-15(4-2)11(16)12-8-5-6-9-10(7-8)14-17-13-9/h5-7H,3-4H2,1-2H3,(H,12,16).
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea?
3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea has a molecular weight of 266.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-1,1-diethylthiourea is sourced from PubChem (CID 5081086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).