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

C17H18ClN3OS — CID 768730

IUPAC4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1
InChIInChI=1S/C17H18ClN3OS/c1-17(2,3)12-8-6-11(7-9-12)15(22)21-16(23)20-13-5-4-10-19-14(13)18/h4-10H,1-3H3,(H2,20,21,22,23)
InChIKeyMUZGBVLOJJYHRX-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.16
Rot. Bonds2

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

4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide (PubChem CID 768730) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
PubChem CID768730
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1
InChIInChI=1S/C17H18ClN3OS/c1-17(2,3)12-8-6-11(7-9-12)15(22)21-16(23)20-13-5-4-10-19-14(13)18/h4-10H,1-3H3,(H2,20,21,22,23)
InChIKeyMUZGBVLOJJYHRX-UHFFFAOYSA-N
XLogP4.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
2,4-dichloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 2134804
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371643
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
CID 59128801
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[(2-chloro-6-methylphenyl)carbamothioyl]benzamide
CID 53371904
4-methoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 952487

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide (CID 768730) is 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide?
The InChIKey is MUZGBVLOJJYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-17(2,3)12-8-6-11(7-9-12)15(22)21-16(23)20-13-5-4-10-19-14(13)18/h4-10H,1-3H3,(H2,20,21,22,23).
What are the key properties of 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide has a molecular weight of 347.87 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 768730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).