3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C21H29N3OS2 — CID 4086724

IUPAC3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C21H29N3OS2/c1-2-18-7-3-4-9-20(18)22-21(26)24(17-19-8-5-16-27-19)11-6-10-23-12-14-25-15-13-23/h3-5,7-9,16H,2,6,10-15,17H2,1H3,(H,22,26)
InChIKeyDLZXOZYETDVJEB-UHFFFAOYSA-N
MW403.62 g/mol
LogP4.23
Rot. Bonds8

About 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4086724) has the molecular formula C21H29N3OS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4086724
Molecular FormulaC21H29N3OS2
Molecular Weight403.62 g/mol
Exact Mass403.18
IUPAC Name3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C21H29N3OS2/c1-2-18-7-3-4-9-20(18)22-21(26)24(17-19-8-5-16-27-19)11-6-10-23-12-14-25-15-13-23/h3-5,7-9,16H,2,6,10-15,17H2,1H3,(H,22,26)
InChIKeyDLZXOZYETDVJEB-UHFFFAOYSA-N
XLogP4.23
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(9-Thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-m-tolyl-thiourea
CID 3218175
1-(9-Thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-p-tolyl-thiourea
CID 3218176
1-(2-Ethyl-phenyl)-3-(9-thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea
CID 3218177
1-(2,3-Dimethyl-phenyl)-3-(9-thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea
CID 3218183
N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(1-thien-2-ylethyl)thiourea
CID 3518093
1-(3-Piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4089376
N'-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 4097992

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4086724) is 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DLZXOZYETDVJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS2/c1-2-18-7-3-4-9-20(18)22-21(26)24(17-19-8-5-16-27-19)11-6-10-23-12-14-25-15-13-23/h3-5,7-9,16H,2,6,10-15,17H2,1H3,(H,22,26).
What are the key properties of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4086724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).