methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

C16H19N3O2S2 — CID 126194394

IUPACmethyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=S)NC3CCCCC3)sc2c1
InChIInChI=1S/C16H19N3O2S2/c1-21-14(20)10-7-8-12-13(9-10)23-16(18-12)19-15(22)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,17,18,19,22)
InChIKeyBLDYOVSAJZKXAP-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.70
Rot. Bonds3

About methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 126194394) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID126194394
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Namemethyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=S)NC3CCCCC3)sc2c1
InChIInChI=1S/C16H19N3O2S2/c1-21-14(20)10-7-8-12-13(9-10)23-16(18-12)19-15(22)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,17,18,19,22)
InChIKeyBLDYOVSAJZKXAP-UHFFFAOYSA-N
XLogP3.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.70
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

1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 3458373
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
CID 82549738
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (CID 126194394) is methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=S)NC3CCCCC3)sc2c1.
What is the InChIKey of methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is BLDYOVSAJZKXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-21-14(20)10-7-8-12-13(9-10)23-16(18-12)19-15(22)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,17,18,19,22).
What are the key properties of methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 126194394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).