S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate

C22H17N3O3S — CID 22301509

IUPACS-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-6-8-16(9-7-14)21(26)29-25-22(27)23-17-12-10-15(11-13-17)20-24-18-4-2-3-5-19(18)28-20/h2-13H,1H3,(H2,23,25,27)
InChIKeyUGDRCCKOLDNYNE-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.41
Rot. Bonds3

About S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate

S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate (PubChem CID 22301509) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
PubChem CID22301509
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameS-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C22H17N3O3S/c1-14-6-8-16(9-7-14)21(26)29-25-22(27)23-17-12-10-15(11-13-17)20-24-18-4-2-3-5-19(18)28-20/h2-13H,1H3,(H2,23,25,27)
InChIKeyUGDRCCKOLDNYNE-UHFFFAOYSA-N
XLogP5.41
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 135801898
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
CID 22300609
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate
CID 22300612
N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide
CID 171987601
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 48764780
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate
CID 135801897

Frequently Asked Questions

What is the IUPAC name of S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate?
The IUPAC name of S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate (CID 22301509) is S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate?
The InChIKey is UGDRCCKOLDNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-6-8-16(9-7-14)21(26)29-25-22(27)23-17-12-10-15(11-13-17)20-24-18-4-2-3-5-19(18)28-20/h2-13H,1H3,(H2,23,25,27).
What are the key properties of S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate?
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate has a molecular weight of 403.46 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate is sourced from PubChem (CID 22301509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).