(3-chloroisoquinolin-6-yl)thiourea

C10H8ClN3S — CID 169359252

IUPAC(3-chloroisoquinolin-6-yl)thiourea
SMILESNC(=S)Nc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H8ClN3S/c11-9-4-7-3-8(14-10(12)15)2-1-6(7)5-13-9/h1-5H,(H3,12,14,15)
InChIKeyLMQVUTWKHNHYKO-UHFFFAOYSA-N
MW237.72 g/mol
LogP2.54
Rot. Bonds1

About (3-chloroisoquinolin-6-yl)thiourea

(3-chloroisoquinolin-6-yl)thiourea (PubChem CID 169359252) has the molecular formula C10H8ClN3S and a molecular weight of 237.72 g/mol. Its IUPAC name is (3-chloroisoquinolin-6-yl)thiourea.

Molecular Properties

Compound Name(3-chloroisoquinolin-6-yl)thiourea
PubChem CID169359252
Molecular FormulaC10H8ClN3S
Molecular Weight237.72 g/mol
Exact Mass237.01
IUPAC Name(3-chloroisoquinolin-6-yl)thiourea
SMILESNC(=S)Nc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H8ClN3S/c11-9-4-7-3-8(14-10(12)15)2-1-6(7)5-13-9/h1-5H,(H3,12,14,15)
InChIKeyLMQVUTWKHNHYKO-UHFFFAOYSA-N
XLogP2.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.72
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-methylisoquinolin-6-amine
CID 121228890
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
CID 168544670
3-chloro-N-methylisoquinolin-7-amine
CID 121228891
quinolin-6-ylthiourea
CID 1480925
6-bromo-3-chloroisoquinoline
CID 22607530
(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979432
(4-chloro-3-methylphenyl)thiourea
CID 88635123
3-chloro-6-methoxyisoquinoline
CID 53407774
(3-chlorophenyl)thiourea
CID 2734794
[3-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 152709194
2,3-dihydro-1H-benzotriazol-5-ylthiourea
CID 71588530
N-[4-(carbamoylamino)phenyl]-2,5-dichloropyridine-4-carboxamide
CID 114917802

Frequently Asked Questions

What is the IUPAC name of (3-chloroisoquinolin-6-yl)thiourea?
The IUPAC name of (3-chloroisoquinolin-6-yl)thiourea (CID 169359252) is (3-chloroisoquinolin-6-yl)thiourea.
What is the SMILES notation for (3-chloroisoquinolin-6-yl)thiourea?
The canonical SMILES for (3-chloroisoquinolin-6-yl)thiourea is NC(=S)Nc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of (3-chloroisoquinolin-6-yl)thiourea?
The InChIKey is LMQVUTWKHNHYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3S/c11-9-4-7-3-8(14-10(12)15)2-1-6(7)5-13-9/h1-5H,(H3,12,14,15).
What are the key properties of (3-chloroisoquinolin-6-yl)thiourea?
(3-chloroisoquinolin-6-yl)thiourea has a molecular weight of 237.72 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloroisoquinolin-6-yl)thiourea is sourced from PubChem (CID 169359252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).