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

C18H25N3S2 — CID 4600984

IUPAC1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1
InChIInChI=1S/C18H25N3S2/c1-4-15-8-5-6-10-17(15)19-18(22)21(12-11-20(2)3)14-16-9-7-13-23-16/h5-10,13H,4,11-12,14H2,1-3H3,(H,19,22)
InChIKeyRERSMSAEQKQWGT-UHFFFAOYSA-N
MW347.55 g/mol
LogP4.07
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4600984) has the molecular formula C18H25N3S2 and a molecular weight of 347.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4600984
Molecular FormulaC18H25N3S2
Molecular Weight347.55 g/mol
Exact Mass347.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1
InChIInChI=1S/C18H25N3S2/c1-4-15-8-5-6-10-17(15)19-18(22)21(12-11-20(2)3)14-16-9-7-13-23-16/h5-10,13H,4,11-12,14H2,1-3H3,(H,19,22)
InChIKeyRERSMSAEQKQWGT-UHFFFAOYSA-N
XLogP4.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4600984) is 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is RERSMSAEQKQWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2/c1-4-15-8-5-6-10-17(15)19-18(22)21(12-11-20(2)3)14-16-9-7-13-23-16/h5-10,13H,4,11-12,14H2,1-3H3,(H,19,22).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 347.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4600984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).