N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide

C25H23N3O3S — CID 135717985

IUPACN-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3O)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-13-9-16(4)22-20(10-13)27-24(31-22)19-8-7-18(12-21(19)29)26-25(32)28-23(30)17-6-5-14(2)15(3)11-17/h5-12,29H,1-4H3,(H2,26,28,30,32)
InChIKeyQRDGJRNCDDPEAB-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.56
Rot. Bonds3

About N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide

N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 135717985) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
PubChem CID135717985
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3O)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-13-9-16(4)22-20(10-13)27-24(31-22)19-8-7-18(12-21(19)29)26-25(32)28-23(30)17-6-5-14(2)15(3)11-17/h5-12,29H,1-4H3,(H2,26,28,30,32)
InChIKeyQRDGJRNCDDPEAB-UHFFFAOYSA-N
XLogP5.56
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4620784
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 135648643
3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775737
3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135775843
3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118495
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]acetamide
CID 711630
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 135717999
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1048341
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138944
3,5-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118511
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]pyridine-3-carboxamide
CID 135447235

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide (CID 135717985) is N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide is Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3O)nc2c1.
What is the InChIKey of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is QRDGJRNCDDPEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-13-9-16(4)22-20(10-13)27-24(31-22)19-8-7-18(12-21(19)29)26-25(32)28-23(30)17-6-5-14(2)15(3)11-17/h5-12,29H,1-4H3,(H2,26,28,30,32).
What are the key properties of N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 135717985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).