1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

C19H23N3S2 — CID 2157872

IUPAC1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1
InChIInChI=1S/C19H23N3S2/c1-13-6-7-18-17(11-13)16(14(2)21-18)8-9-22(19(23)20-3)12-15-5-4-10-24-15/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,20,23)
InChIKeyQKCPZWFKHBBANF-UHFFFAOYSA-N
MW357.55 g/mol
LogP4.40
Rot. Bonds5

About 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157872) has the molecular formula C19H23N3S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157872
Molecular FormulaC19H23N3S2
Molecular Weight357.55 g/mol
Exact Mass357.13
IUPAC Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1
InChIInChI=1S/C19H23N3S2/c1-13-6-7-18-17(11-13)16(14(2)21-18)8-9-22(19(23)20-3)12-15-5-4-10-24-15/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,20,23)
InChIKeyQKCPZWFKHBBANF-UHFFFAOYSA-N
XLogP4.40
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2158140
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
CID 2158141
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158048
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158148
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2157837
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 5225378
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157855
3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157849
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
CID 4096357
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-ethyl-1-(pyridin-2-ylmethyl)thiourea
CID 4182403
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (CID 2157872) is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1.
What is the InChIKey of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is QKCPZWFKHBBANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S2/c1-13-6-7-18-17(11-13)16(14(2)21-18)8-9-22(19(23)20-3)12-15-5-4-10-24-15/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,20,23).
What are the key properties of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 357.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).