isoquinolin-5-ylthiourea

C10H9N3S — CID 1480924

IUPACisoquinolin-5-ylthiourea
SMILESNC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C10H9N3S/c11-10(14)13-9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H3,11,13,14)
InChIKeyXQPWHCXCGYRECQ-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.89
Rot. Bonds1

About isoquinolin-5-ylthiourea

isoquinolin-5-ylthiourea (PubChem CID 1480924) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is isoquinolin-5-ylthiourea.

Molecular Properties

Compound Nameisoquinolin-5-ylthiourea
PubChem CID1480924
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Nameisoquinolin-5-ylthiourea
SMILESNC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C10H9N3S/c11-10(14)13-9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H3,11,13,14)
InChIKeyXQPWHCXCGYRECQ-UHFFFAOYSA-N
XLogP1.89
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
5-(sulfinoamino)isoquinoline
CID 67429142
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
(6-hydroxynaphthalen-1-yl)thiourea
CID 28689410
3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide
CID 76925512
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
2-amino-N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]acetamide
CID 54928661

Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-ylthiourea?
The IUPAC name of isoquinolin-5-ylthiourea (CID 1480924) is isoquinolin-5-ylthiourea.
What is the SMILES notation for isoquinolin-5-ylthiourea?
The canonical SMILES for isoquinolin-5-ylthiourea is NC(=S)Nc1cccc2cnccc12.
What is the InChIKey of isoquinolin-5-ylthiourea?
The InChIKey is XQPWHCXCGYRECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c11-10(14)13-9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H3,11,13,14).
What are the key properties of isoquinolin-5-ylthiourea?
isoquinolin-5-ylthiourea has a molecular weight of 203.27 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-5-ylthiourea is sourced from PubChem (CID 1480924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).