1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C20H29N3S3 — CID 9216601

IUPAC1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(N(Cc2cccs2)C(=S)NCCCSC)cc1
InChIInChI=1S/C20H29N3S3/c1-4-22(5-2)17-9-11-18(12-10-17)23(16-19-8-6-15-26-19)20(24)21-13-7-14-25-3/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,21,24)
InChIKeyVAOCSQOYJROCOU-UHFFFAOYSA-N
MW407.67 g/mol
LogP5.23
Rot. Bonds10

About 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea

1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 9216601) has the molecular formula C20H29N3S3 and a molecular weight of 407.67 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID9216601
Molecular FormulaC20H29N3S3
Molecular Weight407.67 g/mol
Exact Mass407.15
IUPAC Name1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(N(Cc2cccs2)C(=S)NCCCSC)cc1
InChIInChI=1S/C20H29N3S3/c1-4-22(5-2)17-9-11-18(12-10-17)23(16-19-8-6-15-26-19)20(24)21-13-7-14-25-3/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,21,24)
InChIKeyVAOCSQOYJROCOU-UHFFFAOYSA-N
XLogP5.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9216580
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
1-ethyl-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115571943
1-[4-(diethylamino)phenyl]-2-thiophen-2-ylethanone
CID 146006031
N-ethyl-4-[1-(propylamino)ethyl]-N-(thiophen-2-ylmethyl)aniline
CID 61437034
N-methyl-2-methylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 123818114
2-N-ethyl-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61437146
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
1-ethyl-2-methyl-1-(thiophen-2-ylmethyl)hydrazine
CID 144592407
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61437463
N-ethyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 61437944

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 9216601) is 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea is CCN(CC)c1ccc(N(Cc2cccs2)C(=S)NCCCSC)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is VAOCSQOYJROCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3S3/c1-4-22(5-2)17-9-11-18(12-10-17)23(16-19-8-6-15-26-19)20(24)21-13-7-14-25-3/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,21,24).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 407.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(3-methylsulfanylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 9216601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).