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

C29H23N3OS2 — CID 4206170

IUPACN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C29H23N3OS2/c1-19-12-17-24-25(18-19)35-28(31-24)22-13-15-23(16-14-22)30-29(34)32-27(33)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,26H,1H3,(H2,30,32,33,34)
InChIKeyKYCCKDVDROMQBW-UHFFFAOYSA-N
MW493.66 g/mol
LogP6.92
Rot. Bonds5

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

N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 4206170) has the molecular formula C29H23N3OS2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
PubChem CID4206170
Molecular FormulaC29H23N3OS2
Molecular Weight493.66 g/mol
Exact Mass493.13
IUPAC NameN-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C29H23N3OS2/c1-19-12-17-24-25(18-19)35-28(31-24)22-13-15-23(16-14-22)30-29(34)32-27(33)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,26H,1H3,(H2,30,32,33,34)
InChIKeyKYCCKDVDROMQBW-UHFFFAOYSA-N
XLogP6.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.92
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

3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
CID 5169288
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4934365

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 4206170) is N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is KYCCKDVDROMQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3OS2/c1-19-12-17-24-25(18-19)35-28(31-24)22-13-15-23(16-14-22)30-29(34)32-27(33)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,26H,1H3,(H2,30,32,33,34).
What are the key properties of N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 493.66 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 4206170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).