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

C19H23N3S2 — CID 42997038

IUPAC1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCCCCNC(=S)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H23N3S2/c1-2-3-10-20-19(23)22-13-16(18-9-6-11-24-18)15-12-21-17-8-5-4-7-14(15)17/h4-9,11-12,16,21H,2-3,10,13H2,1H3,(H2,20,22,23)
InChIKeyXIMUTEUFWXIETJ-UHFFFAOYSA-N
MW357.55 g/mol
LogP4.63
Rot. Bonds7

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

1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea (PubChem CID 42997038) has the molecular formula C19H23N3S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
PubChem CID42997038
Molecular FormulaC19H23N3S2
Molecular Weight357.55 g/mol
Exact Mass357.13
IUPAC Name1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCCCCNC(=S)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H23N3S2/c1-2-3-10-20-19(23)22-13-16(18-9-6-11-24-18)15-12-21-17-8-5-4-7-14(15)17/h4-9,11-12,16,21H,2-3,10,13H2,1H3,(H2,20,22,23)
InChIKeyXIMUTEUFWXIETJ-UHFFFAOYSA-N
XLogP4.63
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
CID 55353457
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
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-(oxolan-2-ylmethyl)thiourea
CID 55353480
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
CID 8660529
(2S)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-N-(2-thiophen-2-ylethyl)propanamide
CID 8645798
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-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea (CID 42997038) is 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea is CCCCNC(=S)NCC(c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea?
The InChIKey is XIMUTEUFWXIETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S2/c1-2-3-10-20-19(23)22-13-16(18-9-6-11-24-18)15-12-21-17-8-5-4-7-14(15)17/h4-9,11-12,16,21H,2-3,10,13H2,1H3,(H2,20,22,23).
What are the key properties of 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea?
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea has a molecular weight of 357.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 42997038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).