1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea

C18H17N3S — CID 174457865

IUPAC1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea
SMILESS=C(NC=Cc1ccccc1)NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C18H17N3S/c22-18(20-10-8-14-4-2-1-3-5-14)21-13-15-6-7-17-16(12-15)9-11-19-17/h1-12,19H,13H2,(H2,20,21,22)
InChIKeyPKOYVQLEORKPSH-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.80
Rot. Bonds4

About 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea

1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea (PubChem CID 174457865) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea.

Molecular Properties

Compound Name1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea
PubChem CID174457865
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea
SMILESS=C(NC=Cc1ccccc1)NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C18H17N3S/c22-18(20-10-8-14-4-2-1-3-5-14)21-13-15-6-7-17-16(12-15)9-11-19-17/h1-12,19H,13H2,(H2,20,21,22)
InChIKeyPKOYVQLEORKPSH-UHFFFAOYSA-N
XLogP3.80
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.80
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-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea?
The IUPAC name of 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea (CID 174457865) is 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea.
What is the SMILES notation for 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea?
The canonical SMILES for 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea is S=C(NC=Cc1ccccc1)NCc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea?
The InChIKey is PKOYVQLEORKPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c22-18(20-10-8-14-4-2-1-3-5-14)21-13-15-6-7-17-16(12-15)9-11-19-17/h1-12,19H,13H2,(H2,20,21,22).
What are the key properties of 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea?
1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea is sourced from PubChem (CID 174457865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).