carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine

C13H20N4O4S2 — CID 88707465

IUPACcarbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
SMILESNC(=O)O.NC(=O)O.[H]/N=C(\C)CSC1Sc2ccccc2N1C
InChIInChI=1S/C11H14N2S2.2CH3NO2/c1-8(12)7-14-11-13(2)9-5-3-4-6-10(9)15-11;2*2-1(3)4/h3-6,11-12H,7H2,1-2H3;2*2H2,(H,3,4)/b12-8+;;
InChIKeyXUIAMCOOJARLPO-BPWZRWDXSA-N
MW360.46 g/mol
LogP2.53
Rot. Bonds3

About carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine

carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine (PubChem CID 88707465) has the molecular formula C13H20N4O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine.

Molecular Properties

Compound Namecarbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
PubChem CID88707465
Molecular FormulaC13H20N4O4S2
Molecular Weight360.46 g/mol
Exact Mass360.09
IUPAC Namecarbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
SMILESNC(=O)O.NC(=O)O.[H]/N=C(\C)CSC1Sc2ccccc2N1C
InChIInChI=1S/C11H14N2S2.2CH3NO2/c1-8(12)7-14-11-13(2)9-5-3-4-6-10(9)15-11;2*2-1(3)4/h3-6,11-12H,7H2,1-2H3;2*2H2,(H,3,4)/b12-8+;;
InChIKeyXUIAMCOOJARLPO-BPWZRWDXSA-N
XLogP2.53
TPSA153.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine?
The IUPAC name of carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine (CID 88707465) is carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine.
What is the SMILES notation for carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine?
The canonical SMILES for carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine is NC(=O)O.NC(=O)O.[H]/N=C(\C)CSC1Sc2ccccc2N1C.
What is the InChIKey of carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine?
The InChIKey is XUIAMCOOJARLPO-BPWZRWDXSA-N. The full InChI is InChI=1S/C11H14N2S2.2CH3NO2/c1-8(12)7-14-11-13(2)9-5-3-4-6-10(9)15-11;2*2-1(3)4/h3-6,11-12H,7H2,1-2H3;2*2H2,(H,3,4)/b12-8+;;.
What are the key properties of carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine?
carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine has a molecular weight of 360.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine is sourced from PubChem (CID 88707465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).