1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea

C13H15N5O2S — CID 2918952

IUPAC1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H15N5O2S/c19-18(20)12-4-2-11(3-5-12)16-13(21)15-6-1-8-17-9-7-14-10-17/h2-5,7,9-10H,1,6,8H2,(H2,15,16,21)
InChIKeyAFIZBKGMQWUGEN-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.17
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea (PubChem CID 2918952) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea
PubChem CID2918952
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H15N5O2S/c19-18(20)12-4-2-11(3-5-12)16-13(21)15-6-1-8-17-9-7-14-10-17/h2-5,7,9-10H,1,6,8H2,(H2,15,16,21)
InChIKeyAFIZBKGMQWUGEN-UHFFFAOYSA-N
XLogP2.17
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazole
CID 71900
1-(4-Nitrophenyl)-1H-imidazole
CID 123155
4-(1H-imidazol-1-yl)aniline
CID 320165
1-(4-chlorophenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 3585502
3-[3-(1H-imidazol-1-yl)propyl]-1-phenylthiourea
CID 2882201
1-(3-(1H-imidazol-1-yl)propyl)-3-(4-fluorophenyl)thiourea
CID 6539185
1-[4-(dimethylamino)phenyl]-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539186
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 2843926
2-(3-Imidazol-1-ylpropylamino)-5-nitrobenzonitrile
CID 4780362
1-{[2-(1H-Imidazol-4-yl)ethyl]amino}-4-nitrobenzene
CID 10421444
1-(3-fluorophenyl)-4-nitro-1H-imidazole
CID 24756746
(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 25055692

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea (CID 2918952) is 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is AFIZBKGMQWUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c19-18(20)12-4-2-11(3-5-12)16-13(21)15-6-1-8-17-9-7-14-10-17/h2-5,7,9-10H,1,6,8H2,(H2,15,16,21).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea has a molecular weight of 305.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2918952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).