1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C19H27N3S2 — CID 4097999

IUPAC1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1
InChIInChI=1S/C19H27N3S2/c1-5-16-9-6-8-15(2)18(16)20-19(23)22(12-11-21(3)4)14-17-10-7-13-24-17/h6-10,13H,5,11-12,14H2,1-4H3,(H,20,23)
InChIKeyZAJMWASSMADNBN-UHFFFAOYSA-N
MW361.58 g/mol
LogP4.38
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4097999) has the molecular formula C19H27N3S2 and a molecular weight of 361.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4097999
Molecular FormulaC19H27N3S2
Molecular Weight361.58 g/mol
Exact Mass361.16
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1
InChIInChI=1S/C19H27N3S2/c1-5-16-9-6-8-15(2)18(16)20-19(23)22(12-11-21(3)4)14-17-10-7-13-24-17/h6-10,13H,5,11-12,14H2,1-4H3,(H,20,23)
InChIKeyZAJMWASSMADNBN-UHFFFAOYSA-N
XLogP4.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 54.38
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

N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
2-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N,N-dimethylaniline
CID 10039780
1-Cycloheptyl-1-[(4-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10837117
1-(2,6-Diisopropyl-phenyl)-3-{2-phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethyl}-urea
CID 44297198
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(2,5-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2171389

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4097999) is 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is CCc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZAJMWASSMADNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3S2/c1-5-16-9-6-8-15(2)18(16)20-19(23)22(12-11-21(3)4)14-17-10-7-13-24-17/h6-10,13H,5,11-12,14H2,1-4H3,(H,20,23).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 361.58 g/mol, XLogP of 4.38, 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-ethyl-6-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).