2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine

C19H20N4S2 — CID 159847568

IUPAC2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine
SMILESNc1ccccc1.Nc1ccccc1S.Nc1nc2ccccc2s1
InChIInChI=1S/C7H6N2S.C6H7NS.C6H7N/c8-7-9-5-3-1-2-4-6(5)10-7;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4H,(H2,8,9);1-4,8H,7H2;1-5H,7H2
InChIKeyNPMXLMHNWAJEIQ-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.70
Rot. Bonds

About 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine

2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine (PubChem CID 159847568) has the molecular formula C19H20N4S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine
PubChem CID159847568
Molecular FormulaC19H20N4S2
Molecular Weight368.53 g/mol
Exact Mass368.11
IUPAC Name2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine
SMILESNc1ccccc1.Nc1ccccc1S.Nc1nc2ccccc2s1
InChIInChI=1S/C7H6N2S.C6H7NS.C6H7N/c8-7-9-5-3-1-2-4-6(5)10-7;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4H,(H2,8,9);1-4,8H,7H2;1-5H,7H2
InChIKeyNPMXLMHNWAJEIQ-UHFFFAOYSA-N
XLogP4.70
TPSA90.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole
CID 158462930
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine?
The IUPAC name of 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine (CID 159847568) is 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine.
What is the SMILES notation for 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine?
The canonical SMILES for 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine is Nc1ccccc1.Nc1ccccc1S.Nc1nc2ccccc2s1.
What is the InChIKey of 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine?
The InChIKey is NPMXLMHNWAJEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C6H7NS.C6H7N/c8-7-9-5-3-1-2-4-6(5)10-7;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4H,(H2,8,9);1-4,8H,7H2;1-5H,7H2.
What are the key properties of 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine?
2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine has a molecular weight of 368.53 g/mol, XLogP of 4.70, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine is sourced from PubChem (CID 159847568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).