1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea

C19H20ClN3S — CID 17272253

IUPAC1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClN3S/c1-12-7-13(2)9-16(8-12)23-19(24)21-6-5-14-11-22-18-4-3-15(20)10-17(14)18/h3-4,7-11,22H,5-6H2,1-2H3,(H2,21,23,24)
InChIKeyXKPOCNHTSGGDIC-UHFFFAOYSA-N
MW357.91 g/mol
LogP4.97
Rot. Bonds4

About 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 17272253) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID17272253
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C19H20ClN3S/c1-12-7-13(2)9-16(8-12)23-19(24)21-6-5-14-11-22-18-4-3-15(20)10-17(14)18/h3-4,7-11,22H,5-6H2,1-2H3,(H2,21,23,24)
InChIKeyXKPOCNHTSGGDIC-UHFFFAOYSA-N
XLogP4.97
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 4974066
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-dimethylbenzamide
CID 17271786
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
1-(2,5-dimethoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethyl]thiourea
CID 17272233
1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea
CID 155534873
1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 702579
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(propanoylamino)benzamide
CID 17272039
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-methoxypropanamide
CID 124607872
methyl N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]carbamate
CID 71994383
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea (CID 17272253) is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is XKPOCNHTSGGDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-12-7-13(2)9-16(8-12)23-19(24)21-6-5-14-11-22-18-4-3-15(20)10-17(14)18/h3-4,7-11,22H,5-6H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea?
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 357.91 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 17272253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).