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

C17H14ClN3O3S2 — CID 3913535

IUPACN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C17H14ClN3O3S2/c1-23-10-6-4-7-11(24-2)13(10)15(22)20-16(25)21-17-19-14-9(18)5-3-8-12(14)26-17/h3-8H,1-2H3,(H2,19,20,21,22,25)
InChIKeyRCXHARHGWBTTBL-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.09
Rot. Bonds4

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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 3913535) has the molecular formula C17H14ClN3O3S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID3913535
Molecular FormulaC17H14ClN3O3S2
Molecular Weight407.90 g/mol
Exact Mass407.02
IUPAC NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C17H14ClN3O3S2/c1-23-10-6-4-7-11(24-2)13(10)15(22)20-16(25)21-17-19-14-9(18)5-3-8-12(14)26-17/h3-8H,1-2H3,(H2,19,20,21,22,25)
InChIKeyRCXHARHGWBTTBL-UHFFFAOYSA-N
XLogP4.09
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.09
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-methoxy-3-methylbenzamide
CID 4213163
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
N-(4-chloro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 2037986
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4240554
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide (CID 3913535) is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is RCXHARHGWBTTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S2/c1-23-10-6-4-7-11(24-2)13(10)15(22)20-16(25)21-17-19-14-9(18)5-3-8-12(14)26-17/h3-8H,1-2H3,(H2,19,20,21,22,25).
What are the key properties of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 407.90 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 3913535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).