4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide

C26H26ClN3O2S2 — CID 53372688

IUPAC4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=S)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O2S2/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)32-4)29-24(33)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,33)(H2,28,30,31,34)
InChIKeyXTFLOZSHTTWOKI-UHFFFAOYSA-N
MW512.10 g/mol
LogP6.56
Rot. Bonds5

About 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 53372688) has the molecular formula C26H26ClN3O2S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
PubChem CID53372688
Molecular FormulaC26H26ClN3O2S2
Molecular Weight512.10 g/mol
Exact Mass511.12
IUPAC Name4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=S)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O2S2/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)32-4)29-24(33)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,33)(H2,28,30,31,34)
InChIKeyXTFLOZSHTTWOKI-UHFFFAOYSA-N
XLogP6.56
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 56.56
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-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide (CID 53372688) is 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=S)c1ccccc1Cl.
What is the InChIKey of 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is XTFLOZSHTTWOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S2/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)32-4)29-24(33)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,33)(H2,28,30,31,34).
What are the key properties of 4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide has a molecular weight of 512.10 g/mol, XLogP of 6.56, 5 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-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 53372688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).