3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide

About 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide

3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46371895) has the molecular formula C31H35N5O3S2 and a molecular weight of 589.79 g/mol. Its IUPAC name is 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name	3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID	46371895
Molecular Formula	C31H35N5O3S2
Molecular Weight	589.79 g/mol
Exact Mass	589.22
IUPAC Name	3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILES	CSc1cccc(NC(=S)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
InChI	InChI=1S/C31H35N5O3S2/c1-41-25-7-2-5-23(15-25)33-31(40)34-26-14-21(30(38)32-16-24-6-4-12-39-24)10-11-28(26)35-17-20-13-22(19-35)27-8-3-9-29(37)36(27)18-20/h2-3,5,7-11,14-15,20,22,24H,4,6,12-13,16-19H2,1H3,(H,32,38)(H2,33,34,40)
InChIKey	IBPYVNJIGBEXBF-UHFFFAOYSA-N
XLogP	4.91
TPSA	87.63 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 46371895) is 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide is CSc1cccc(NC(=S)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is IBPYVNJIGBEXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S2/c1-41-25-7-2-5-23(15-25)33-31(40)34-26-14-21(30(38)32-16-24-6-4-12-39-24)10-11-28(26)35-17-20-13-22(19-35)27-8-3-9-29(37)36(27)18-20/h2-3,5,7-11,14-15,20,22,24H,4,6,12-13,16-19H2,1H3,(H,32,38)(H2,33,34,40).

What are the key properties of 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide?

3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 589.79 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methylsulfanylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46371895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).