1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea

C17H15BrClN5S — CID 155534873

IUPAC1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea
SMILESS=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Br)cn1
InChIInChI=1S/C17H15BrClN5S/c18-12-1-3-14(21-9-12)10-23-24-17(25)20-6-5-11-8-22-16-4-2-13(19)7-15(11)16/h1-4,7-10,22H,5-6H2,(H2,20,24,25)/b23-10+
InChIKeyDHVYZZUHLRRMMH-AUEPDCJTSA-N
MW436.77 g/mol
LogP4.02
Rot. Bonds5

About 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea

1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea (PubChem CID 155534873) has the molecular formula C17H15BrClN5S and a molecular weight of 436.77 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea
PubChem CID155534873
Molecular FormulaC17H15BrClN5S
Molecular Weight436.77 g/mol
Exact Mass434.99
IUPAC Name1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea
SMILESS=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Br)cn1
InChIInChI=1S/C17H15BrClN5S/c18-12-1-3-14(21-9-12)10-23-24-17(25)20-6-5-11-8-22-16-4-2-13(19)7-15(11)16/h1-4,7-10,22H,5-6H2,(H2,20,24,25)/b23-10+
InChIKeyDHVYZZUHLRRMMH-AUEPDCJTSA-N
XLogP4.02
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.77
LogP ≤ 54.02
H-Bond Donors ≤ 53
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

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 17272253
5-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 166231909
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689914
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-5-chloro-2-hydroxybenzamide
CID 155518400
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111508552
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
4-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 141441300
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 39309401
4-acetamido-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 17271798
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 4974066
2-(5-chloro-1H-indol-3-yl)ethylazanium chloride
CID 11736386

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea (CID 155534873) is 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea is S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Br)cn1.
What is the InChIKey of 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is DHVYZZUHLRRMMH-AUEPDCJTSA-N. The full InChI is InChI=1S/C17H15BrClN5S/c18-12-1-3-14(21-9-12)10-23-24-17(25)20-6-5-11-8-22-16-4-2-13(19)7-15(11)16/h1-4,7-10,22H,5-6H2,(H2,20,24,25)/b23-10+.
What are the key properties of 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea?
1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 436.77 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 155534873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).