N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide

C19H19N3O3S2 — CID 19631072

IUPACN-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C19H19N3O3S2/c1-10-8-11(2)16-14(9-10)27-19(20-16)22-18(26)21-17(23)15-12(24-3)6-5-7-13(15)25-4/h5-9H,1-4H3,(H2,20,21,22,23,26)
InChIKeyJZVSDDHBPOCJMJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.06
Rot. Bonds4

About N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 19631072) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID19631072
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(C)cc(C)cc2s1
InChIInChI=1S/C19H19N3O3S2/c1-10-8-11(2)16-14(9-10)27-19(20-16)22-18(26)21-17(23)15-12(24-3)6-5-7-13(15)25-4/h5-9H,1-4H3,(H2,20,21,22,23,26)
InChIKeyJZVSDDHBPOCJMJ-UHFFFAOYSA-N
XLogP4.06
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 17100377
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17099481
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150
(E)-2-cyano-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19227363
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide (CID 19631072) is N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(C)cc(C)cc2s1.
What is the InChIKey of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is JZVSDDHBPOCJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-10-8-11(2)16-14(9-10)27-19(20-16)22-18(26)21-17(23)15-12(24-3)6-5-7-13(15)25-4/h5-9H,1-4H3,(H2,20,21,22,23,26).
What are the key properties of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 401.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19631072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).