1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

C17H23N3OS2 — CID 4598535

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1
InChIInChI=1S/C17H23N3OS2/c1-19(2)10-11-20(13-16-5-4-12-23-16)17(22)18-14-6-8-15(21-3)9-7-14/h4-9,12H,10-11,13H2,1-3H3,(H,18,22)
InChIKeyNBZLMHQNTDKNQS-UHFFFAOYSA-N
MW349.53 g/mol
LogP3.52
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4598535) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4598535
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1
InChIInChI=1S/C17H23N3OS2/c1-19(2)10-11-20(13-16-5-4-12-23-16)17(22)18-14-6-8-15(21-3)9-7-14/h4-9,12H,10-11,13H2,1-3H3,(H,18,22)
InChIKeyNBZLMHQNTDKNQS-UHFFFAOYSA-N
XLogP3.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4598535) is 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is NBZLMHQNTDKNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-19(2)10-11-20(13-16-5-4-12-23-16)17(22)18-14-6-8-15(21-3)9-7-14/h4-9,12H,10-11,13H2,1-3H3,(H,18,22).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 349.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).