1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea

C20H23N3OS — CID 53206704

IUPAC1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea
SMILESCOc1ccc(NC(=S)N(Cc2c[nH]c3ccccc23)C(C)C)cc1
InChIInChI=1S/C20H23N3OS/c1-14(2)23(13-15-12-21-19-7-5-4-6-18(15)19)20(25)22-16-8-10-17(24-3)11-9-16/h4-12,14,21H,13H2,1-3H3,(H,22,25)
InChIKeyPGEGFCNWJUQAMS-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.78
Rot. Bonds5

About 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea

1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea (PubChem CID 53206704) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea
PubChem CID53206704
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea
SMILESCOc1ccc(NC(=S)N(Cc2c[nH]c3ccccc23)C(C)C)cc1
InChIInChI=1S/C20H23N3OS/c1-14(2)23(13-15-12-21-19-7-5-4-6-18(15)19)20(25)22-16-8-10-17(24-3)11-9-16/h4-12,14,21H,13H2,1-3H3,(H,22,25)
InChIKeyPGEGFCNWJUQAMS-UHFFFAOYSA-N
XLogP4.78
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[3-[1H-indol-3-ylmethyl-[(4-methoxyphenyl)carbamothioyl]amino]propyl]azanium
CID 5049329
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 4695262
1-[3-(diethylamino)propyl]-1-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 3608698
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 4069034
2-(1H-indol-3-yl)-N-[4-[(4-methoxyphenyl)methylamino]phenyl]acetamide
CID 112982718
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 139942688
3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanethioamide
CID 89150467
N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
CID 87927834
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113109783

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea?
The IUPAC name of 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea (CID 53206704) is 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea?
The canonical SMILES for 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea is COc1ccc(NC(=S)N(Cc2c[nH]c3ccccc23)C(C)C)cc1.
What is the InChIKey of 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea?
The InChIKey is PGEGFCNWJUQAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14(2)23(13-15-12-21-19-7-5-4-6-18(15)19)20(25)22-16-8-10-17(24-3)11-9-16/h4-12,14,21H,13H2,1-3H3,(H,22,25).
What are the key properties of 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea?
1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea has a molecular weight of 353.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 53206704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).