N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

C24H25N3OS2 — CID 19088762

IUPACN-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCC(C)c1sc(NC(=S)NC(=O)c2ccccc2)nc1-c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H25N3OS2/c1-15(2)21-20(19-13-12-16-8-6-7-11-18(16)14-19)25-24(30-21)27-23(29)26-22(28)17-9-4-3-5-10-17/h3-5,9-10,12-15H,6-8,11H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyGRXNMHFNBHEJQW-UHFFFAOYSA-N
MW435.62 g/mol
LogP5.94
Rot. Bonds4

About N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide (PubChem CID 19088762) has the molecular formula C24H25N3OS2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
PubChem CID19088762
Molecular FormulaC24H25N3OS2
Molecular Weight435.62 g/mol
Exact Mass435.14
IUPAC NameN-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCC(C)c1sc(NC(=S)NC(=O)c2ccccc2)nc1-c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H25N3OS2/c1-15(2)21-20(19-13-12-16-8-6-7-11-18(16)14-19)25-24(30-21)27-23(29)26-22(28)17-9-4-3-5-10-17/h3-5,9-10,12-15H,6-8,11H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyGRXNMHFNBHEJQW-UHFFFAOYSA-N
XLogP5.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide (CID 19088762) is N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide is CC(C)c1sc(NC(=S)NC(=O)c2ccccc2)nc1-c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The InChIKey is GRXNMHFNBHEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS2/c1-15(2)21-20(19-13-12-16-8-6-7-11-18(16)14-19)25-24(30-21)27-23(29)26-22(28)17-9-4-3-5-10-17/h3-5,9-10,12-15H,6-8,11H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide has a molecular weight of 435.62 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-propan-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 19088762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).