N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide

C20H20ClN3O2S — CID 1048095

IUPACN-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
SMILESCc1c(NC(=S)NC(=O)CC(C)C)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C20H20ClN3O2S/c1-11(2)9-18(25)24-20(27)23-15-6-4-5-14(12(15)3)19-22-16-10-13(21)7-8-17(16)26-19/h4-8,10-11H,9H2,1-3H3,(H2,23,24,25,27)
InChIKeyZRMAPYYKDNTRBF-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.32
Rot. Bonds4

About N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 1048095) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
PubChem CID1048095
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
SMILESCc1c(NC(=S)NC(=O)CC(C)C)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C20H20ClN3O2S/c1-11(2)9-18(25)24-20(27)23-15-6-4-5-14(12(15)3)19-22-16-10-13(21)7-8-17(16)26-19/h4-8,10-11H,9H2,1-3H3,(H2,23,24,25,27)
InChIKeyZRMAPYYKDNTRBF-UHFFFAOYSA-N
XLogP5.32
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 2298980
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1344844
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 23990283
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide
CID 23906666
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 1497023
3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 2911857
2-chloro-N-[2-methyl-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91683695

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide (CID 1048095) is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide is Cc1c(NC(=S)NC(=O)CC(C)C)cccc1-c1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is ZRMAPYYKDNTRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-11(2)9-18(25)24-20(27)23-15-6-4-5-14(12(15)3)19-22-16-10-13(21)7-8-17(16)26-19/h4-8,10-11H,9H2,1-3H3,(H2,23,24,25,27).
What are the key properties of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide?
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 401.92 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 1048095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).