1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea

C21H23N3O2S2 — CID 100560652

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(-c3csc(C)n3)c2)cc1OC
InChIInChI=1S/C21H23N3O2S2/c1-14-23-18(13-28-14)16-5-4-6-17(12-16)24-21(27)22-10-9-15-7-8-19(25-2)20(11-15)26-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,24,27)
InChIKeyKHZBSDBOYFHPJW-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.66
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea (PubChem CID 100560652) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
PubChem CID100560652
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(-c3csc(C)n3)c2)cc1OC
InChIInChI=1S/C21H23N3O2S2/c1-14-23-18(13-28-14)16-5-4-6-17(12-16)24-21(27)22-10-9-15-7-8-19(25-2)20(11-15)26-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,24,27)
InChIKeyKHZBSDBOYFHPJW-UHFFFAOYSA-N
XLogP4.66
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41104971
4-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxobutanamide
CID 17490429
2,6-dimethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 99582165
2-(4-methoxyphenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 852161
1-[(2R)-butan-2-yl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 100560500
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
1-(2-methoxyphenyl)-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
CID 122285973
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
CID 8600100
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974200
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 108725435
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea (CID 100560652) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea is COc1ccc(CCNC(=S)Nc2cccc(-c3csc(C)n3)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea?
The InChIKey is KHZBSDBOYFHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14-23-18(13-28-14)16-5-4-6-17(12-16)24-21(27)22-10-9-15-7-8-19(25-2)20(11-15)26-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,24,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea has a molecular weight of 413.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea is sourced from PubChem (CID 100560652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).