1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea

C23H26N4S — CID 172695613

IUPAC1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C23H26N4S/c1-2-3-12-24-23(28)27-15-20(18-13-25-21-10-6-4-8-16(18)21)19-14-26-22-11-7-5-9-17(19)22/h4-11,13-14,20,25-26H,2-3,12,15H2,1H3,(H2,24,27,28)
InChIKeyCGYHREBPUUSSFI-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.05
Rot. Bonds7

About 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea

1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea (PubChem CID 172695613) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
PubChem CID172695613
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C23H26N4S/c1-2-3-12-24-23(28)27-15-20(18-13-25-21-10-6-4-8-16(18)21)19-14-26-22-11-7-5-9-17(19)22/h4-11,13-14,20,25-26H,2-3,12,15H2,1H3,(H2,24,27,28)
InChIKeyCGYHREBPUUSSFI-UHFFFAOYSA-N
XLogP5.05
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
CID 8660529
N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 172720447
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
CID 55353457
2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium
CID 8770205
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8766523
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 172694399
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
N-butyl-3-(1H-indol-3-yl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803917
1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8771215

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea?
The IUPAC name of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea (CID 172695613) is 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea.
What is the SMILES notation for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea?
The canonical SMILES for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea is CCCCNC(=S)NCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea?
The InChIKey is CGYHREBPUUSSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-2-3-12-24-23(28)27-15-20(18-13-25-21-10-6-4-8-16(18)21)19-14-26-22-11-7-5-9-17(19)22/h4-11,13-14,20,25-26H,2-3,12,15H2,1H3,(H2,24,27,28).
What are the key properties of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea?
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea has a molecular weight of 390.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea is sourced from PubChem (CID 172695613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).