[(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea

C11H11ClN4S — CID 135822467

IUPAC[(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C11H11ClN4S/c1-6(15-16-11(13)17)9-5-14-10-3-2-7(12)4-8(9)10/h2-5,14H,1H3,(H3,13,16,17)/b15-6+
InChIKeyILOIWPYKYJKNJR-GIDUJCDVSA-N
MW266.76 g/mol
LogP2.38
Rot. Bonds2

About [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea

[(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea (PubChem CID 135822467) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea
PubChem CID135822467
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name[(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C11H11ClN4S/c1-6(15-16-11(13)17)9-5-14-10-3-2-7(12)4-8(9)10/h2-5,14H,1H3,(H3,13,16,17)/b15-6+
InChIKeyILOIWPYKYJKNJR-GIDUJCDVSA-N
XLogP2.38
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-N'-hydroxy-1H-indole-3-carboximidamide
CID 135742381
6-chloro-4-oxo-1H-quinoline-3-carboxamide
CID 601266
[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2803900
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
[1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]thiourea
CID 2798909
5-chloro-N-propan-2-yl-1H-indole-3-carboxamide
CID 69197000
4-(5-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(5-chloro-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 160738142
(2R)-1-(5-chloro-1H-indol-3-yl)-2-(methylamino)propan-1-one
CID 169025511
5-chloro-N-propyl-1H-indole-3-carboxamide
CID 113205770
5-chloro-1H-indole-3-carbonyl azide
CID 156566059
propan-2-yl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
CID 10333108
6-chloro-1H-indole-3-carboxamide
CID 130666489

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea (CID 135822467) is [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea?
The InChIKey is ILOIWPYKYJKNJR-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-6(15-16-11(13)17)9-5-14-10-3-2-7(12)4-8(9)10/h2-5,14H,1H3,(H3,13,16,17)/b15-6+.
What are the key properties of [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea?
[(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea has a molecular weight of 266.76 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(5-chloro-1H-indol-3-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135822467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).