1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

C21H27N3O3S2 — CID 17372966

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)CSCc2ccccc2C)cc1OC
InChIInChI=1S/C21H27N3O3S2/c1-15-6-4-5-7-17(15)13-29-14-20(25)23-24-21(28)22-11-10-16-8-9-18(26-2)19(12-16)27-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyOZTVIGIJZMDROJ-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.98
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 17372966) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID17372966
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)CSCc2ccccc2C)cc1OC
InChIInChI=1S/C21H27N3O3S2/c1-15-6-4-5-7-17(15)13-29-14-20(25)23-24-21(28)22-11-10-16-8-9-18(26-2)19(12-16)27-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyOZTVIGIJZMDROJ-UHFFFAOYSA-N
XLogP2.98
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428703
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2210583
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
CID 9089514
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974929
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 78815223
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 3120473
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methylphenoxy)ethyl]urea
CID 60544165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 17372966) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is COc1ccc(CCNC(=S)NNC(=O)CSCc2ccccc2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is OZTVIGIJZMDROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-15-6-4-5-7-17(15)13-29-14-20(25)23-24-21(28)22-11-10-16-8-9-18(26-2)19(12-16)27-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 433.60 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 17372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).