1-cyclopropyl-3-isoquinolin-5-ylthiourea

C13H13N3S — CID 27012724

IUPAC1-cyclopropyl-3-isoquinolin-5-ylthiourea
SMILESS=C(Nc1cccc2cnccc12)NC1CC1
InChIInChI=1S/C13H13N3S/c17-13(15-10-4-5-10)16-12-3-1-2-9-8-14-7-6-11(9)12/h1-3,6-8,10H,4-5H2,(H2,15,16,17)
InChIKeyQWAIKHKIQDAPTE-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.68
Rot. Bonds2

About 1-cyclopropyl-3-isoquinolin-5-ylthiourea

1-cyclopropyl-3-isoquinolin-5-ylthiourea (PubChem CID 27012724) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-cyclopropyl-3-isoquinolin-5-ylthiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-isoquinolin-5-ylthiourea
PubChem CID27012724
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name1-cyclopropyl-3-isoquinolin-5-ylthiourea
SMILESS=C(Nc1cccc2cnccc12)NC1CC1
InChIInChI=1S/C13H13N3S/c17-13(15-10-4-5-10)16-12-3-1-2-9-8-14-7-6-11(9)12/h1-3,6-8,10H,4-5H2,(H2,15,16,17)
InChIKeyQWAIKHKIQDAPTE-UHFFFAOYSA-N
XLogP2.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.68
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
1-cyclopropyl-3-(4-methyl-3-pyridinyl)thiourea
CID 115612151
isoquinolin-5-ylthiourea
CID 1480924
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
1-(3-methylcyclopentyl)-3-naphthalen-1-ylthiourea
CID 114550506
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
CID 51558605
N-(thian-4-yl)isoquinolin-5-amine
CID 43681409
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
1-cyclohexyl-3-quinolin-5-ylthiourea
CID 115570849
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-isoquinolin-5-ylthiourea?
The IUPAC name of 1-cyclopropyl-3-isoquinolin-5-ylthiourea (CID 27012724) is 1-cyclopropyl-3-isoquinolin-5-ylthiourea.
What is the SMILES notation for 1-cyclopropyl-3-isoquinolin-5-ylthiourea?
The canonical SMILES for 1-cyclopropyl-3-isoquinolin-5-ylthiourea is S=C(Nc1cccc2cnccc12)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-isoquinolin-5-ylthiourea?
The InChIKey is QWAIKHKIQDAPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c17-13(15-10-4-5-10)16-12-3-1-2-9-8-14-7-6-11(9)12/h1-3,6-8,10H,4-5H2,(H2,15,16,17).
What are the key properties of 1-cyclopropyl-3-isoquinolin-5-ylthiourea?
1-cyclopropyl-3-isoquinolin-5-ylthiourea has a molecular weight of 243.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-isoquinolin-5-ylthiourea is sourced from PubChem (CID 27012724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).