CID 159683901

C10H8N2S2 — CID 159683901

IUPAC—
SMILESNc1cccc2cnccc12.S=C=S
InChIInChI=1S/C9H8N2.CS2/c10-9-3-1-2-7-6-11-5-4-8(7)9;2-1-3/h1-6H,10H2;
InChIKeyMVNVXVPOPFEKQD-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.84
Rot. Bonds

About CID 159683901

CID 159683901 (PubChem CID 159683901) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol.

Molecular Properties

Compound NameCID 159683901
PubChem CID159683901
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name—
SMILESNc1cccc2cnccc12.S=C=S
InChIInChI=1S/C9H8N2.CS2/c10-9-3-1-2-7-6-11-5-4-8(7)9;2-1-3/h1-6H,10H2;
InChIKeyMVNVXVPOPFEKQD-UHFFFAOYSA-N
XLogP2.84
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;isoquinolin-5-amine
CID 143675367
butanedioic acid;isoquinolin-5-amine
CID 158729130
1,3-dimethylimidazolidine;isoquinolin-5-amine
CID 142986059
2-isoquinolin-5-ylaniline
CID 62812627
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372
isoquinoline-5-carbothialdehyde
CID 143050226
3,8-phenanthroline
CID 13064691
hydron;isoquinoline-5-carbonitrile
CID 174960346
isoquinolin-5-ylthiourea
CID 1480924
5-isoquinolin-5-ylthiophen-2-amine
CID 164918805
6-isoquinolin-5-yl-1H-pyridine-2-thione
CID 106517563
dichloromethane;naphthalen-1-amine
CID 174958204

Frequently Asked Questions

What is the IUPAC name of CID 159683901?
The IUPAC name of CID 159683901 (CID 159683901) is not available.
What is the SMILES notation for CID 159683901?
The canonical SMILES for CID 159683901 is Nc1cccc2cnccc12.S=C=S.
What is the InChIKey of CID 159683901?
The InChIKey is MVNVXVPOPFEKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.CS2/c10-9-3-1-2-7-6-11-5-4-8(7)9;2-1-3/h1-6H,10H2;.
What are the key properties of CID 159683901?
CID 159683901 has a molecular weight of 220.32 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159683901 is sourced from PubChem (CID 159683901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).