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

C20H23N3OS2 — CID 55353480

IUPAC1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23N3OS2/c25-20(22-11-14-5-3-9-24-14)23-13-17(19-8-4-10-26-19)16-12-21-18-7-2-1-6-15(16)18/h1-2,4,6-8,10,12,14,17,21H,3,5,9,11,13H2,(H2,22,23,25)
InChIKeyVHTVKKMHQHFURF-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.00
Rot. Bonds6

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

1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 55353480) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID55353480
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H23N3OS2/c25-20(22-11-14-5-3-9-24-14)23-13-17(19-8-4-10-26-19)16-12-21-18-7-2-1-6-15(16)18/h1-2,4,6-8,10,12,14,17,21H,3,5,9,11,13H2,(H2,22,23,25)
InChIKeyVHTVKKMHQHFURF-UHFFFAOYSA-N
XLogP4.00
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
CID 55353457
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]-4-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 42934711
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1,1-dioxothiolane-3-carboxamide
CID 51924941
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 56581131
2-(1H-indol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30385068
(2R)-1-(1H-indol-3-yl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylethanone
CID 9356699
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766
4-(2-hydroxyphenyl)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]piperazine-1-carboxamide
CID 42934708

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea (CID 55353480) is 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)NCC(c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VHTVKKMHQHFURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c25-20(22-11-14-5-3-9-24-14)23-13-17(19-8-4-10-26-19)16-12-21-18-7-2-1-6-15(16)18/h1-2,4,6-8,10,12,14,17,21H,3,5,9,11,13H2,(H2,22,23,25).
What are the key properties of 1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 385.56 g/mol, XLogP of 4.00, 6 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-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 55353480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).