1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea

C17H19N3OS2 — CID 24559600

IUPAC1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C17H19N3OS2/c1-10(2)18-17(22)20-19-16(21)14-9-12-8-7-11-5-3-4-6-13(11)15(12)23-14/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyQAEQCGIWTNGMLI-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.03
Rot. Bonds2

About 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea

1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea (PubChem CID 24559600) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
PubChem CID24559600
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C17H19N3OS2/c1-10(2)18-17(22)20-19-16(21)14-9-12-8-7-11-5-3-4-6-13(11)15(12)23-14/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyQAEQCGIWTNGMLI-UHFFFAOYSA-N
XLogP3.03
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea?
The IUPAC name of 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea (CID 24559600) is 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea?
The InChIKey is QAEQCGIWTNGMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-10(2)18-17(22)20-19-16(21)14-9-12-8-7-11-5-3-4-6-13(11)15(12)23-14/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea?
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea has a molecular weight of 345.49 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea is sourced from PubChem (CID 24559600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).