4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide

C19H21ClN2OS — CID 1340630

IUPAC4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21ClN2OS/c1-12-15(20)6-5-7-16(12)21-18(24)22-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeyMAVHZOBCYPBIPD-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.07
Rot. Bonds2

About 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide (PubChem CID 1340630) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
PubChem CID1340630
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21ClN2OS/c1-12-15(20)6-5-7-16(12)21-18(24)22-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeyMAVHZOBCYPBIPD-UHFFFAOYSA-N
XLogP5.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide (CID 1340630) is 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide is Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide?
The InChIKey is MAVHZOBCYPBIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-12-15(20)6-5-7-16(12)21-18(24)22-17(23)13-8-10-14(11-9-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24).
What are the key properties of 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide has a molecular weight of 360.91 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1340630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).