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

C27H26N4O2S — CID 172694399

IUPAC1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C27H26N4O2S/c1-32-25-12-11-17(13-26(25)33-2)31-27(34)30-16-22(20-14-28-23-9-5-3-7-18(20)23)21-15-29-24-10-6-4-8-19(21)24/h3-15,22,28-29H,16H2,1-2H3,(H2,30,31,34)
InChIKeyCCXBJAZNBSAMOL-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.78
Rot. Bonds7

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

1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 172694399) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID172694399
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C27H26N4O2S/c1-32-25-12-11-17(13-26(25)33-2)31-27(34)30-16-22(20-14-28-23-9-5-3-7-18(20)23)21-15-29-24-10-6-4-8-19(21)24/h3-15,22,28-29H,16H2,1-2H3,(H2,30,31,34)
InChIKeyCCXBJAZNBSAMOL-UHFFFAOYSA-N
XLogP5.78
TPSA74.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 172720447
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92892882
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 92892911
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8766523
1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 42913246
1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
CID 46800445
2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium
CID 8770205
methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate
CID 46354806
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 172694399) is 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is CCXBJAZNBSAMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-32-25-12-11-17(13-26(25)33-2)31-27(34)30-16-22(20-14-28-23-9-5-3-7-18(20)23)21-15-29-24-10-6-4-8-19(21)24/h3-15,22,28-29H,16H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 470.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 172694399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).