3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C26H34ClN3O3S — CID 2158022

IUPAC3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(CCc2c(C)[nH]c3ccc(Cl)cc23)C(=S)NC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C26H34ClN3O3S/c1-16-19(20-14-18(27)8-9-21(20)28-16)10-11-30(25(34)29-26(2,3)4)15-17-12-22(31-5)24(33-7)23(13-17)32-6/h8-9,12-14,28H,10-11,15H2,1-7H3,(H,29,34)
InChIKeyQYZBFQMVVWOIKI-UHFFFAOYSA-N
MW504.10 g/mol
LogP5.87
Rot. Bonds8

About 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 2158022) has the molecular formula C26H34ClN3O3S and a molecular weight of 504.10 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID2158022
Molecular FormulaC26H34ClN3O3S
Molecular Weight504.10 g/mol
Exact Mass503.20
IUPAC Name3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(CCc2c(C)[nH]c3ccc(Cl)cc23)C(=S)NC(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C26H34ClN3O3S/c1-16-19(20-14-18(27)8-9-21(20)28-16)10-11-30(25(34)29-26(2,3)4)15-17-12-22(31-5)24(33-7)23(13-17)32-6/h8-9,12-14,28H,10-11,15H2,1-7H3,(H,29,34)
InChIKeyQYZBFQMVVWOIKI-UHFFFAOYSA-N
XLogP5.87
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.10
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2157837
3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2157738
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4617963
3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157740
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 5225378
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158048
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2158005
2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 10187022
3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2158080
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 2158022) is 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CN(CCc2c(C)[nH]c3ccc(Cl)cc23)C(=S)NC(C)(C)C)cc(OC)c1OC.
What is the InChIKey of 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is QYZBFQMVVWOIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3S/c1-16-19(20-14-18(27)8-9-21(20)28-16)10-11-30(25(34)29-26(2,3)4)15-17-12-22(31-5)24(33-7)23(13-17)32-6/h8-9,12-14,28H,10-11,15H2,1-7H3,(H,29,34).
What are the key properties of 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 504.10 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2158022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).