1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C18H25N3S2 — CID 4600990

IUPAC1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1
InChIInChI=1S/C18H25N3S2/c1-14-10-15(2)12-16(11-14)19-18(22)21(8-7-20(3)4)13-17-6-5-9-23-17/h5-6,9-12H,7-8,13H2,1-4H3,(H,19,22)
InChIKeyLMJXCDRJTCEXON-UHFFFAOYSA-N
MW347.55 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4600990) has the molecular formula C18H25N3S2 and a molecular weight of 347.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4600990
Molecular FormulaC18H25N3S2
Molecular Weight347.55 g/mol
Exact Mass347.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1
InChIInChI=1S/C18H25N3S2/c1-14-10-15(2)12-16(11-14)19-18(22)21(8-7-20(3)4)13-17-6-5-9-23-17/h5-6,9-12H,7-8,13H2,1-4H3,(H,19,22)
InChIKeyLMJXCDRJTCEXON-UHFFFAOYSA-N
XLogP4.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.13
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-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4600990) is 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is LMJXCDRJTCEXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2/c1-14-10-15(2)12-16(11-14)19-18(22)21(8-7-20(3)4)13-17-6-5-9-23-17/h5-6,9-12H,7-8,13H2,1-4H3,(H,19,22).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 347.55 g/mol, XLogP of 4.13, 6 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-(3,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4600990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).