N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide

C16H13ClN4O2S2 — CID 17099297

IUPACN-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C16H13ClN4O2S2/c1-8-4-3-5-9(14(8)23-2)15(22)19-16(24)18-12-10(17)6-7-11-13(12)21-25-20-11/h3-7H,1-2H3,(H2,18,19,22,24)
InChIKeyDBARADIDXRCUQY-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.79
Rot. Bonds3

About N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide

N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17099297) has the molecular formula C16H13ClN4O2S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17099297
Molecular FormulaC16H13ClN4O2S2
Molecular Weight392.89 g/mol
Exact Mass392.02
IUPAC NameN-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C16H13ClN4O2S2/c1-8-4-3-5-9(14(8)23-2)15(22)19-16(24)18-12-10(17)6-7-11-13(12)21-25-20-11/h3-7H,1-2H3,(H2,18,19,22,24)
InChIKeyDBARADIDXRCUQY-UHFFFAOYSA-N
XLogP3.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.79
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-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
2-methoxy-3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 2995398
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103583
N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17104338
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 116509048
2,5-dichloro-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 17274617
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
CID 168569373
5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide
CID 17027032

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17099297) is N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is DBARADIDXRCUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S2/c1-8-4-3-5-9(14(8)23-2)15(22)19-16(24)18-12-10(17)6-7-11-13(12)21-25-20-11/h3-7H,1-2H3,(H2,18,19,22,24).
What are the key properties of N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 392.89 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17099297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).