1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea

C19H33N3O2S — CID 3854982

IUPAC1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
SMILESCCOC(CCCNC(=S)Nc1ccc(N(CC)CC)cc1)OCC
InChIInChI=1S/C19H33N3O2S/c1-5-22(6-2)17-13-11-16(12-14-17)21-19(25)20-15-9-10-18(23-7-3)24-8-4/h11-14,18H,5-10,15H2,1-4H3,(H2,20,21,25)
InChIKeyLTLZXDDNYYPPFO-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.00
Rot. Bonds12

About 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea

1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea (PubChem CID 3854982) has the molecular formula C19H33N3O2S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
PubChem CID3854982
Molecular FormulaC19H33N3O2S
Molecular Weight367.56 g/mol
Exact Mass367.23
IUPAC Name1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
SMILESCCOC(CCCNC(=S)Nc1ccc(N(CC)CC)cc1)OCC
InChIInChI=1S/C19H33N3O2S/c1-5-22(6-2)17-13-11-16(12-14-17)21-19(25)20-15-9-10-18(23-7-3)24-8-4/h11-14,18H,5-10,15H2,1-4H3,(H2,20,21,25)
InChIKeyLTLZXDDNYYPPFO-UHFFFAOYSA-N
XLogP4.00
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
CID 3310336
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446
1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3336288
1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
CID 3808672
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
CID 100738315
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3849340

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea?
The IUPAC name of 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea (CID 3854982) is 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea.
What is the SMILES notation for 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea?
The canonical SMILES for 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea is CCOC(CCCNC(=S)Nc1ccc(N(CC)CC)cc1)OCC.
What is the InChIKey of 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea?
The InChIKey is LTLZXDDNYYPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S/c1-5-22(6-2)17-13-11-16(12-14-17)21-19(25)20-15-9-10-18(23-7-3)24-8-4/h11-14,18H,5-10,15H2,1-4H3,(H2,20,21,25).
What are the key properties of 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea?
1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea has a molecular weight of 367.56 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea is sourced from PubChem (CID 3854982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).