1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride

C13H22ClN3S — CID 117067446

IUPAC1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
SMILESCCNC(=S)Nc1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C13H21N3S.ClH/c1-4-14-13(17)15-11-7-9-12(10-8-11)16(5-2)6-3;/h7-10H,4-6H2,1-3H3,(H2,14,15,17);1H
InChIKeyLGMFUJAHSJKVBT-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.26
Rot. Bonds5

About 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride

1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride (PubChem CID 117067446) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
PubChem CID117067446
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
SMILESCCNC(=S)Nc1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C13H21N3S.ClH/c1-4-14-13(17)15-11-7-9-12(10-8-11)16(5-2)6-3;/h7-10H,4-6H2,1-3H3,(H2,14,15,17);1H
InChIKeyLGMFUJAHSJKVBT-UHFFFAOYSA-N
XLogP3.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(2,5-difluorophenyl)methyl]thiourea
CID 3849340
1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3336288
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3854982
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
1-ethyl-3-(4-isothiocyanatophenyl)thiourea
CID 89375970
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-(3,5-dimethylphenyl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
CID 23880334

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride (CID 117067446) is 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride is CCNC(=S)Nc1ccc(N(CC)CC)cc1.Cl.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride?
The InChIKey is LGMFUJAHSJKVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.ClH/c1-4-14-13(17)15-11-7-9-12(10-8-11)16(5-2)6-3;/h7-10H,4-6H2,1-3H3,(H2,14,15,17);1H.
What are the key properties of 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride?
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride has a molecular weight of 287.86 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride is sourced from PubChem (CID 117067446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).