1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea

C14H17N5O2S — CID 19334365

IUPAC1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
SMILESCc1ccn(CCCNC(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H17N5O2S/c1-11-7-10-18(17-11)9-2-8-15-14(22)16-12-3-5-13(6-4-12)19(20)21/h3-7,10H,2,8-9H2,1H3,(H2,15,16,22)
InChIKeyNTUGLVPXEATFFX-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.48
Rot. Bonds6

About 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea

1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea (PubChem CID 19334365) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
PubChem CID19334365
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
SMILESCc1ccn(CCCNC(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H17N5O2S/c1-11-7-10-18(17-11)9-2-8-15-14(22)16-12-3-5-13(6-4-12)19(20)21/h3-7,10H,2,8-9H2,1H3,(H2,15,16,22)
InChIKeyNTUGLVPXEATFFX-UHFFFAOYSA-N
XLogP2.48
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.48
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-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334364
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19326850
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[3-(3-methylpyrazol-1-yl)propyl]butanamide
CID 19323910

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea (CID 19334365) is 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea is Cc1ccn(CCCNC(=S)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is NTUGLVPXEATFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-11-7-10-18(17-11)9-2-8-15-14(22)16-12-3-5-13(6-4-12)19(20)21/h3-7,10H,2,8-9H2,1H3,(H2,15,16,22).
What are the key properties of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea?
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 319.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19334365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).