[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea

C17H12Cl2N4OS — CID 3331021

IUPAC[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(Cl)n(C(=O)c2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H12Cl2N4OS/c18-13-7-3-1-6-11(13)16(24)23-14-8-4-2-5-10(14)12(15(23)19)9-21-22-17(20)25/h1-9H,(H3,20,22,25)
InChIKeyLOOIULJAHKWMEL-UHFFFAOYSA-N
MW391.28 g/mol
LogP3.80
Rot. Bonds3

About [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea

[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea (PubChem CID 3331021) has the molecular formula C17H12Cl2N4OS and a molecular weight of 391.28 g/mol. Its IUPAC name is [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea
PubChem CID3331021
Molecular FormulaC17H12Cl2N4OS
Molecular Weight391.28 g/mol
Exact Mass390.01
IUPAC Name[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(Cl)n(C(=O)c2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H12Cl2N4OS/c18-13-7-3-1-6-11(13)16(24)23-14-8-4-2-5-10(14)12(15(23)19)9-21-22-17(20)25/h1-9H,(H3,20,22,25)
InChIKeyLOOIULJAHKWMEL-UHFFFAOYSA-N
XLogP3.80
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[[2-chloro-1-(4-methylbenzoyl)indol-3-yl]methylideneamino]thiourea
CID 3331020
[(E)-[2-(4-chlorophenyl)-1-methylindol-3-yl]methylideneamino]thiourea
CID 15743041
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
[(10-chloroanthracen-9-yl)methylideneamino]urea
CID 3282620
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
1-(2-chlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690357
(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
2-amino-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 680916
[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
CID 135928582

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea?
The IUPAC name of [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea (CID 3331021) is [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea is NC(=S)NN=Cc1c(Cl)n(C(=O)c2ccccc2Cl)c2ccccc12.
What is the InChIKey of [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea?
The InChIKey is LOOIULJAHKWMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4OS/c18-13-7-3-1-6-11(13)16(24)23-14-8-4-2-5-10(14)12(15(23)19)9-21-22-17(20)25/h1-9H,(H3,20,22,25).
What are the key properties of [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea?
[[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea has a molecular weight of 391.28 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-1-(2-chlorobenzoyl)indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 3331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).