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

C13H16N4S2 — CID 804023

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc2nsnc2c1)NC1CCCCC1
InChIInChI=1S/C13H16N4S2/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h6-9H,1-5H2,(H2,14,15,18)
InChIKeyNSLIOMOYGRTODN-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.31
Rot. Bonds2

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

1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea (PubChem CID 804023) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea
PubChem CID804023
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc2nsnc2c1)NC1CCCCC1
InChIInChI=1S/C13H16N4S2/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h6-9H,1-5H2,(H2,14,15,18)
InChIKeyNSLIOMOYGRTODN-UHFFFAOYSA-N
XLogP3.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 748227
CID 748227
CID 1072934
CID 1072934
CID 778344
CID 778344
CID 804116
CID 804116
CID 804205
CID 804205
CID 804374
CID 804374
CID 1072944
CID 1072944
CID 3354766
CID 3354766
CID 4177514
CID 4177514
CID 753172
CID 753172
CID 778345
CID 778345
CID 2300643
CID 2300643

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea (CID 804023) is 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea is S=C(Nc1ccc2nsnc2c1)NC1CCCCC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea?
The InChIKey is NSLIOMOYGRTODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h6-9H,1-5H2,(H2,14,15,18).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea?
1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea has a molecular weight of 292.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-cyclohexylthiourea is sourced from PubChem (CID 804023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).