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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Related Compounds

1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
N,N-diethyl-4-{[(2-thienylmethyl)amino]methyl}aniline hydrochloride
CID 2976089
3-(4-Ethylphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 4062129
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
1-phenyl-4-thien-2-yl-1H-imidazole-2-thiol
CID 3538559
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
5-Methyl-2-(4-methylphenyl)-5-(2-thienyl)-1,2,4-triazolidine-3-thione
CID 2921295
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183

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).