[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride

C10H9Cl2N3S2 — CID 122359833

IUPAC[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride
SMILESCl.NC(=S)N/N=C/c1csc2ccc(Cl)cc12
InChIInChI=1S/C10H8ClN3S2.ClH/c11-7-1-2-9-8(3-7)6(5-16-9)4-13-14-10(12)15;/h1-5H,(H3,12,14,15);1H/b13-4+;
InChIKeyQZZBSSHJQDQTBZ-GAYQJXMFSA-N
MW306.24 g/mol
LogP3.14
Rot. Bonds2

About [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride

[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride (PubChem CID 122359833) has the molecular formula C10H9Cl2N3S2 and a molecular weight of 306.24 g/mol. Its IUPAC name is [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride.

Molecular Properties

Compound Name[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride
PubChem CID122359833
Molecular FormulaC10H9Cl2N3S2
Molecular Weight306.24 g/mol
Exact Mass304.96
IUPAC Name[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride
SMILESCl.NC(=S)N/N=C/c1csc2ccc(Cl)cc12
InChIInChI=1S/C10H8ClN3S2.ClH/c11-7-1-2-9-8(3-7)6(5-16-9)4-13-14-10(12)15;/h1-5H,(H3,12,14,15);1H/b13-4+;
InChIKeyQZZBSSHJQDQTBZ-GAYQJXMFSA-N
XLogP3.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.14
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

[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[[5-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]thiourea
CID 135990550
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
1,2-bis[(E)-(4-chloro-2-fluorophenyl)methylideneamino]guanidine;hydrochloride
CID 172935906
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
1,2-bis[(2,4-dichlorophenyl)methylideneamino]guanidine;hydrochloride
CID 140813801
5-chloro-1-benzothiophen-3-ol
CID 14555197

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride?
The IUPAC name of [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride (CID 122359833) is [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride.
What is the SMILES notation for [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride?
The canonical SMILES for [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride is Cl.NC(=S)N/N=C/c1csc2ccc(Cl)cc12.
What is the InChIKey of [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride?
The InChIKey is QZZBSSHJQDQTBZ-GAYQJXMFSA-N. The full InChI is InChI=1S/C10H8ClN3S2.ClH/c11-7-1-2-9-8(3-7)6(5-16-9)4-13-14-10(12)15;/h1-5H,(H3,12,14,15);1H/b13-4+;.
What are the key properties of [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride?
[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride has a molecular weight of 306.24 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride is sourced from PubChem (CID 122359833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).