2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide

C28H29N3O2S2 — CID 4942602

IUPAC2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H29N3O2S2/c1-3-4-5-8-17-33-24-10-7-6-9-22(24)26(32)31-28(34)29-21-14-12-20(13-15-21)27-30-23-16-11-19(2)18-25(23)35-27/h6-7,9-16,18H,3-5,8,17H2,1-2H3,(H2,29,31,32,34)
InChIKeyWPAAUZAGADEPHX-UHFFFAOYSA-N
MW503.69 g/mol
LogP7.36
Rot. Bonds9

About 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide

2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4942602) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID4942602
Molecular FormulaC28H29N3O2S2
Molecular Weight503.69 g/mol
Exact Mass503.17
IUPAC Name2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H29N3O2S2/c1-3-4-5-8-17-33-24-10-7-6-9-22(24)26(32)31-28(34)29-21-14-12-20(13-15-21)27-30-23-16-11-19(2)18-25(23)35-27/h6-7,9-16,18H,3-5,8,17H2,1-2H3,(H2,29,31,32,34)
InChIKeyWPAAUZAGADEPHX-UHFFFAOYSA-N
XLogP7.36
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 17122726
5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046665
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954337
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide
CID 54784043
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide (CID 4942602) is 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is WPAAUZAGADEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S2/c1-3-4-5-8-17-33-24-10-7-6-9-22(24)26(32)31-28(34)29-21-14-12-20(13-15-21)27-30-23-16-11-19(2)18-25(23)35-27/h6-7,9-16,18H,3-5,8,17H2,1-2H3,(H2,29,31,32,34).
What are the key properties of 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 503.69 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4942602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).