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

C19H19N3O2S2 — CID 1339460

IUPACN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C19H19N3O2S2/c1-11(2)24-14-7-5-13(6-8-14)17(23)21-18(25)22-19-20-15-9-4-12(3)10-16(15)26-19/h4-11H,1-3H3,(H2,20,21,22,23,25)
InChIKeyFZOGMIULPUVPDY-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.52
Rot. Bonds4

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

N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 1339460) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID1339460
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C19H19N3O2S2/c1-11(2)24-14-7-5-13(6-8-14)17(23)21-18(25)22-19-20-15-9-4-12(3)10-16(15)26-19/h4-11H,1-3H3,(H2,20,21,22,23,25)
InChIKeyFZOGMIULPUVPDY-UHFFFAOYSA-N
XLogP4.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-(1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 788928
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)phenoxy]-N-(benzothiazol-2-yl)acetamide (3i)
CID 46947464
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 1339460) is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide is Cc1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1.
What is the InChIKey of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is FZOGMIULPUVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-11(2)24-14-7-5-13(6-8-14)17(23)21-18(25)22-19-20-15-9-4-12(3)10-16(15)26-19/h4-11H,1-3H3,(H2,20,21,22,23,25).
What are the key properties of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 385.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 1339460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).