3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea

C13H14N4S2 — CID 4177514

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C13H14N4S2/c1-3-7-17(8-4-2)13(18)14-10-5-6-11-12(9-10)16-19-15-11/h3-6,9H,1-2,7-8H2,(H,14,18)
InChIKeyWIVWICYGVNXNIH-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.06
Rot. Bonds5

About 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea

3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 4177514) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID4177514
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C13H14N4S2/c1-3-7-17(8-4-2)13(18)14-10-5-6-11-12(9-10)16-19-15-11/h3-6,9H,1-2,7-8H2,(H,14,18)
InChIKeyWIVWICYGVNXNIH-UHFFFAOYSA-N
XLogP3.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea (CID 4177514) is 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is WIVWICYGVNXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S2/c1-3-7-17(8-4-2)13(18)14-10-5-6-11-12(9-10)16-19-15-11/h3-6,9H,1-2,7-8H2,(H,14,18).
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea?
3-(2,1,3-benzothiadiazol-5-yl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 290.42 g/mol, XLogP of 3.06, 5 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-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 4177514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).