1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea

C18H21N3OS2 — CID 55353457

IUPAC1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H21N3OS2/c1-22-9-8-19-18(23)21-12-15(17-7-4-10-24-17)14-11-20-16-6-3-2-5-13(14)16/h2-7,10-11,15,20H,8-9,12H2,1H3,(H2,19,21,23)
InChIKeyVYIKRWYKXVMGQU-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea

1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 55353457) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
PubChem CID55353457
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H21N3OS2/c1-22-9-8-19-18(23)21-12-15(17-7-4-10-24-17)14-11-20-16-6-3-2-5-13(14)16/h2-7,10-11,15,20H,8-9,12H2,1H3,(H2,19,21,23)
InChIKeyVYIKRWYKXVMGQU-UHFFFAOYSA-N
XLogP3.47
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038
1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8771215
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 55501917
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea
CID 55353480
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613
2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766
N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
2-ethoxy-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]pyridine-3-carboxamide
CID 9119210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea (CID 55353457) is 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCC(c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is VYIKRWYKXVMGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-22-9-8-19-18(23)21-12-15(17-7-4-10-24-17)14-11-20-16-6-3-2-5-13(14)16/h2-7,10-11,15,20H,8-9,12H2,1H3,(H2,19,21,23).
What are the key properties of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea?
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 359.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 55353457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).