1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea

C18H23N3S — CID 2486346

IUPAC1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
SMILESCN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H23N3S/c1-21(2)14-6-13-19-18(22)20-17-11-9-16(10-12-17)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H2,19,20,22)
InChIKeyVNPACMJIGFGMCR-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.59
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea

1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea (PubChem CID 2486346) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
PubChem CID2486346
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
SMILESCN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H23N3S/c1-21(2)14-6-13-19-18(22)20-17-11-9-16(10-12-17)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H2,19,20,22)
InChIKeyVNPACMJIGFGMCR-UHFFFAOYSA-N
XLogP3.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Daimuron
CID 39238
4,4'-Methylenebis(N-methylaniline)
CID 15735
Methiuron
CID 3034319
Atglistatin
CID 71699712
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
4,4'-Bis(dimethylamino)thiobenzophenone
CID 71045
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
Benzenamine, 4,4'-methylenebis[N-(1-methylpropyl)-
CID 110640

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea (CID 2486346) is 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea is CN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea?
The InChIKey is VNPACMJIGFGMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-21(2)14-6-13-19-18(22)20-17-11-9-16(10-12-17)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea?
1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea has a molecular weight of 313.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(4-phenylphenyl)thiourea is sourced from PubChem (CID 2486346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).