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

C13H15N5O2S — CID 19573263

IUPAC1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCCn2cccn2)cc1
InChIInChI=1S/C13H15N5O2S/c19-18(20)12-5-3-11(4-6-12)16-13(21)14-7-1-9-17-10-2-8-15-17/h2-6,8,10H,1,7,9H2,(H2,14,16,21)
InChIKeyCSLSIGZJXCJZHP-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.17
Rot. Bonds6

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

1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea (PubChem CID 19573263) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
PubChem CID19573263
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCCn2cccn2)cc1
InChIInChI=1S/C13H15N5O2S/c19-18(20)12-5-3-11(4-6-12)16-13(21)14-7-1-9-17-10-2-8-15-17/h2-6,8,10H,1,7,9H2,(H2,14,16,21)
InChIKeyCSLSIGZJXCJZHP-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'}

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Related Compounds

1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
2-amino-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115597314
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19326850
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea (CID 19573263) is 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCCCn2cccn2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
The InChIKey is CSLSIGZJXCJZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c19-18(20)12-5-3-11(4-6-12)16-13(21)14-7-1-9-17-10-2-8-15-17/h2-6,8,10H,1,7,9H2,(H2,14,16,21).
What are the key properties of 1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea?
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)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-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea is sourced from PubChem (CID 19573263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).