(isoquinolin-7-ylmethylideneamino)thiourea

C11H10N4S — CID 168534709

IUPAC(isoquinolin-7-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1ccc2ccncc2c1
InChIInChI=1S/C11H10N4S/c12-11(16)15-14-6-8-1-2-9-3-4-13-7-10(9)5-8/h1-7H,(H3,12,15,16)
InChIKeyLKOWHLHMZAHMAB-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.40
Rot. Bonds2

About (isoquinolin-7-ylmethylideneamino)thiourea

(isoquinolin-7-ylmethylideneamino)thiourea (PubChem CID 168534709) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is (isoquinolin-7-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name(isoquinolin-7-ylmethylideneamino)thiourea
PubChem CID168534709
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name(isoquinolin-7-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1ccc2ccncc2c1
InChIInChI=1S/C11H10N4S/c12-11(16)15-14-6-8-1-2-9-3-4-13-7-10(9)5-8/h1-7H,(H3,12,15,16)
InChIKeyLKOWHLHMZAHMAB-UHFFFAOYSA-N
XLogP1.40
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[[1-(pyridin-3-ylmethyl)indol-6-yl]methylideneamino]thiourea
CID 168535539
[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
CID 168535993
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(3-bromo-4-iodophenyl)methylideneamino]thiourea
CID 168536440
[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
CID 168536461
N-[(Z)-naphthalen-2-ylmethylideneamino]pyridine-3-carboxamide
CID 5399469
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054

Frequently Asked Questions

What is the IUPAC name of (isoquinolin-7-ylmethylideneamino)thiourea?
The IUPAC name of (isoquinolin-7-ylmethylideneamino)thiourea (CID 168534709) is (isoquinolin-7-ylmethylideneamino)thiourea.
What is the SMILES notation for (isoquinolin-7-ylmethylideneamino)thiourea?
The canonical SMILES for (isoquinolin-7-ylmethylideneamino)thiourea is NC(=S)NN=Cc1ccc2ccncc2c1.
What is the InChIKey of (isoquinolin-7-ylmethylideneamino)thiourea?
The InChIKey is LKOWHLHMZAHMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c12-11(16)15-14-6-8-1-2-9-3-4-13-7-10(9)5-8/h1-7H,(H3,12,15,16).
What are the key properties of (isoquinolin-7-ylmethylideneamino)thiourea?
(isoquinolin-7-ylmethylideneamino)thiourea has a molecular weight of 230.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (isoquinolin-7-ylmethylideneamino)thiourea is sourced from PubChem (CID 168534709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).