1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

C19H20ClN3O2S — CID 1213403

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESCOc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl
InChIInChI=1S/C19H20ClN3O2S/c1-24-17-10-16(18(25-2)9-14(17)20)23-19(26)21-8-7-12-11-22-15-6-4-3-5-13(12)15/h3-6,9-11,22H,7-8H2,1-2H3,(H2,21,23,26)
InChIKeyXBHZSPZFRXVDLZ-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.37
Rot. Bonds6

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (PubChem CID 1213403) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
PubChem CID1213403
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESCOc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl
InChIInChI=1S/C19H20ClN3O2S/c1-24-17-10-16(18(25-2)9-14(17)20)23-19(26)21-8-7-12-11-22-15-6-4-3-5-13(12)15/h3-6,9-11,22H,7-8H2,1-2H3,(H2,21,23,26)
InChIKeyXBHZSPZFRXVDLZ-UHFFFAOYSA-N
XLogP4.37
TPSA58.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (CID 1213403) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is COc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The InChIKey is XBHZSPZFRXVDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-24-17-10-16(18(25-2)9-14(17)20)23-19(26)21-8-7-12-11-22-15-6-4-3-5-13(12)15/h3-6,9-11,22H,7-8H2,1-2H3,(H2,21,23,26).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea has a molecular weight of 389.91 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 1213403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).