1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea

C17H29N3S2 — CID 3336288

IUPAC1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCCSC(C)(C)C)cc1
InChIInChI=1S/C17H29N3S2/c1-6-20(7-2)15-10-8-14(9-11-15)19-16(21)18-12-13-22-17(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H2,18,19,21)
InChIKeyWFWXFRMREFXIBV-UHFFFAOYSA-N
MW339.57 g/mol
LogP4.35
Rot. Bonds7

About 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea

1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea (PubChem CID 3336288) has the molecular formula C17H29N3S2 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
PubChem CID3336288
Molecular FormulaC17H29N3S2
Molecular Weight339.57 g/mol
Exact Mass339.18
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCCSC(C)(C)C)cc1
InChIInChI=1S/C17H29N3S2/c1-6-20(7-2)15-10-8-14(9-11-15)19-16(21)18-12-13-22-17(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H2,18,19,21)
InChIKeyWFWXFRMREFXIBV-UHFFFAOYSA-N
XLogP4.35
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propylthiourea
CID 7942260
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3854982
1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea
CID 3856581
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87623426
1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3849340
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea (CID 3336288) is 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea is CCN(CC)c1ccc(NC(=S)NCCSC(C)(C)C)cc1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea?
The InChIKey is WFWXFRMREFXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S2/c1-6-20(7-2)15-10-8-14(9-11-15)19-16(21)18-12-13-22-17(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea?
1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea has a molecular weight of 339.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea is sourced from PubChem (CID 3336288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).