N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide

C22H16ClN3O2S — CID 22777679

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3O2S/c23-17-11-9-15(10-12-17)20(27)26-22(29)24-13-14-5-7-16(8-6-14)21-25-18-3-1-2-4-19(18)28-21/h1-12H,13H2,(H2,24,26,27,29)
InChIKeyBWNBQXDULJOBCW-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.95
Rot. Bonds4

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide (PubChem CID 22777679) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
PubChem CID22777679
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3O2S/c23-17-11-9-15(10-12-17)20(27)26-22(29)24-13-14-5-7-16(8-6-14)21-25-18-3-1-2-4-19(18)28-21/h1-12H,13H2,(H2,24,26,27,29)
InChIKeyBWNBQXDULJOBCW-UHFFFAOYSA-N
XLogP4.95
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.95
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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide
CID 17316424
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 1259117
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 2994943
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114927
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17114925
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-(2-oxochromen-3-yl)benzamide
CID 17110634
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17110627
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide (CID 22777679) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide?
The InChIKey is BWNBQXDULJOBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c23-17-11-9-15(10-12-17)20(27)26-22(29)24-13-14-5-7-16(8-6-14)21-25-18-3-1-2-4-19(18)28-21/h1-12H,13H2,(H2,24,26,27,29).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide has a molecular weight of 421.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 22777679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).