1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea

C18H19N3S — CID 713459

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H19N3S/c1-13-6-8-15(9-7-13)21-18(22)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22)
InChIKeyHGMZLLBDBHCMRL-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.01
Rot. Bonds4

About 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea

1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 713459) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID713459
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H19N3S/c1-13-6-8-15(9-7-13)21-18(22)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22)
InChIKeyHGMZLLBDBHCMRL-UHFFFAOYSA-N
XLogP4.01
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea (CID 713459) is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is HGMZLLBDBHCMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-13-6-8-15(9-7-13)21-18(22)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea?
1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 713459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).