1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea

C17H20N4O2S — CID 8657617

IUPAC1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
SMILESCN(CCCNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-20(15-6-3-2-4-7-15)13-5-12-18-17(24)19-14-8-10-16(11-9-14)21(22)23/h2-4,6-11H,5,12-13H2,1H3,(H2,18,19,24)
InChIKeyIPDGYEAMHDZAEN-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.41
Rot. Bonds7

About 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea

1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8657617) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
PubChem CID8657617
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
SMILESCN(CCCNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-20(15-6-3-2-4-7-15)13-5-12-18-17(24)19-14-8-10-16(11-9-14)21(22)23/h2-4,6-11H,5,12-13H2,1H3,(H2,18,19,24)
InChIKeyIPDGYEAMHDZAEN-UHFFFAOYSA-N
XLogP3.41
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
N-[3-(N-methylanilino)propyl]-2-(4-nitrophenoxy)acetamide
CID 9012111
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
N-[3-(dimethylamino)propyl]-N'-(4-nitrophenyl)oxamide
CID 7584694
1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
CID 8625173
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 5197733
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea (CID 8657617) is 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea is CN(CCCNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is IPDGYEAMHDZAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-20(15-6-3-2-4-7-15)13-5-12-18-17(24)19-14-8-10-16(11-9-14)21(22)23/h2-4,6-11H,5,12-13H2,1H3,(H2,18,19,24).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea?
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 344.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).