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

C17H23N3S2 — CID 4598531

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1
InChIInChI=1S/C17H23N3S2/c1-14-6-8-15(9-7-14)18-17(21)20(11-10-19(2)3)13-16-5-4-12-22-16/h4-9,12H,10-11,13H2,1-3H3,(H,18,21)
InChIKeyDLETVWZIMQKSRP-UHFFFAOYSA-N
MW333.53 g/mol
LogP3.82
Rot. Bonds6

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

1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4598531) has the molecular formula C17H23N3S2 and a molecular weight of 333.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4598531
Molecular FormulaC17H23N3S2
Molecular Weight333.53 g/mol
Exact Mass333.13
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1
InChIInChI=1S/C17H23N3S2/c1-14-6-8-15(9-7-14)18-17(21)20(11-10-19(2)3)13-16-5-4-12-22-16/h4-9,12H,10-11,13H2,1-3H3,(H,18,21)
InChIKeyDLETVWZIMQKSRP-UHFFFAOYSA-N
XLogP3.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 53.82
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-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4598531) is 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DLETVWZIMQKSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2/c1-14-6-8-15(9-7-14)18-17(21)20(11-10-19(2)3)13-16-5-4-12-22-16/h4-9,12H,10-11,13H2,1-3H3,(H,18,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 333.53 g/mol, XLogP of 3.82, 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-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4598531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).