N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide

C24H21N3OS2 — CID 22779536

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1
InChIInChI=1S/C24H21N3OS2/c1-14-10-15(2)12-18(11-14)22(28)27-24(29)26-20-13-17(9-8-16(20)3)23-25-19-6-4-5-7-21(19)30-23/h4-13H,1-3H3,(H2,26,27,28,29)
InChIKeyWSRDUXCRCBAEQW-UHFFFAOYSA-N
MW431.59 g/mol
LogP6.02
Rot. Bonds3

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 22779536) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
PubChem CID22779536
Molecular FormulaC24H21N3OS2
Molecular Weight431.59 g/mol
Exact Mass431.11
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1
InChIInChI=1S/C24H21N3OS2/c1-14-10-15(2)12-18(11-14)22(28)27-24(29)26-20-13-17(9-8-16(20)3)23-25-19-6-4-5-7-21(19)30-23/h4-13H,1-3H3,(H2,26,27,28,29)
InChIKeyWSRDUXCRCBAEQW-UHFFFAOYSA-N
XLogP6.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 56.02
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-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782740
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
CID 1207600
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate
CID 21211861
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4227017
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide (CID 22779536) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is WSRDUXCRCBAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS2/c1-14-10-15(2)12-18(11-14)22(28)27-24(29)26-20-13-17(9-8-16(20)3)23-25-19-6-4-5-7-21(19)30-23/h4-13H,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 431.59 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 22779536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).