4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide

C26H28ClN3O2S — CID 70686100

IUPAC4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NCc1ccccc1Cl
InChIInChI=1S/C26H28ClN3O2S/c1-26(2,3)19-11-9-17(10-12-19)24(31)30-25(33)29-20-13-14-22(23(15-20)32-4)28-16-18-7-5-6-8-21(18)27/h5-15,28H,16H2,1-4H3,(H2,29,30,31,33)
InChIKeyUBKOQYXNXAXUFC-UHFFFAOYSA-N
MW482.05 g/mol
LogP6.39
Rot. Bonds6

About 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 70686100) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide
PubChem CID70686100
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC Name4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NCc1ccccc1Cl
InChIInChI=1S/C26H28ClN3O2S/c1-26(2,3)19-11-9-17(10-12-19)24(31)30-25(33)29-20-13-14-22(23(15-20)32-4)28-16-18-7-5-6-8-21(18)27/h5-15,28H,16H2,1-4H3,(H2,29,30,31,33)
InChIKeyUBKOQYXNXAXUFC-UHFFFAOYSA-N
XLogP6.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 56.39
H-Bond Donors ≤ 53
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 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide (CID 70686100) is 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NCc1ccccc1Cl.
What is the InChIKey of 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is UBKOQYXNXAXUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-26(2,3)19-11-9-17(10-12-19)24(31)30-25(33)29-20-13-14-22(23(15-20)32-4)28-16-18-7-5-6-8-21(18)27/h5-15,28H,16H2,1-4H3,(H2,29,30,31,33).
What are the key properties of 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide has a molecular weight of 482.05 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 70686100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).