O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid

C13H17N3O2S3 — CID 87176107

IUPACO-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
SMILESCCN(CC)C(=S)Oc1nc2ccccc2s1.NC(=O)S
InChIInChI=1S/C12H14N2OS2.CH3NOS/c1-3-14(4-2)12(16)15-11-13-9-7-5-6-8-10(9)17-11;2-1(3)4/h5-8H,3-4H2,1-2H3;(H3,2,3,4)
InChIKeyOGXDGHKXNBOQIS-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.30
Rot. Bonds3

About O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid

O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid (PubChem CID 87176107) has the molecular formula C13H17N3O2S3 and a molecular weight of 343.50 g/mol. Its IUPAC name is O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid.

Molecular Properties

Compound NameO-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
PubChem CID87176107
Molecular FormulaC13H17N3O2S3
Molecular Weight343.50 g/mol
Exact Mass343.05
IUPAC NameO-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
SMILESCCN(CC)C(=S)Oc1nc2ccccc2s1.NC(=O)S
InChIInChI=1S/C12H14N2OS2.CH3NOS/c1-3-14(4-2)12(16)15-11-13-9-7-5-6-8-10(9)17-11;2-1(3)4/h5-8H,3-4H2,1-2H3;(H3,2,3,4)
InChIKeyOGXDGHKXNBOQIS-UHFFFAOYSA-N
XLogP3.30
TPSA68.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate
CID 88660859
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
CID 46906543
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-methyl-1,3-benzothiazole;urea
CID 161197769
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564

Frequently Asked Questions

What is the IUPAC name of O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid?
The IUPAC name of O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid (CID 87176107) is O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid.
What is the SMILES notation for O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid?
The canonical SMILES for O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid is CCN(CC)C(=S)Oc1nc2ccccc2s1.NC(=O)S.
What is the InChIKey of O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid?
The InChIKey is OGXDGHKXNBOQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2.CH3NOS/c1-3-14(4-2)12(16)15-11-13-9-7-5-6-8-10(9)17-11;2-1(3)4/h5-8H,3-4H2,1-2H3;(H3,2,3,4).
What are the key properties of O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid?
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid has a molecular weight of 343.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid is sourced from PubChem (CID 87176107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).