1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea

C19H21ClN4S — CID 2157995

IUPAC1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1
InChIInChI=1S/C19H21ClN4S/c1-13-16(17-10-15(20)5-6-18(17)23-13)7-9-24(19(25)21-2)12-14-4-3-8-22-11-14/h3-6,8,10-11,23H,7,9,12H2,1-2H3,(H,21,25)
InChIKeyIAJQNRVTAWYDFD-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.07
Rot. Bonds5

About 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2157995) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2157995
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1
InChIInChI=1S/C19H21ClN4S/c1-13-16(17-10-15(20)5-6-18(17)23-13)7-9-24(19(25)21-2)12-14-4-3-8-22-11-14/h3-6,8,10-11,23H,7,9,12H2,1-2H3,(H,21,25)
InChIKeyIAJQNRVTAWYDFD-UHFFFAOYSA-N
XLogP4.07
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea (CID 2157995) is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea is CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1.
What is the InChIKey of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is IAJQNRVTAWYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-13-16(17-10-15(20)5-6-18(17)23-13)7-9-24(19(25)21-2)12-14-4-3-8-22-11-14/h3-6,8,10-11,23H,7,9,12H2,1-2H3,(H,21,25).
What are the key properties of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 372.93 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2157995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).