(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea

C12H16N4O2S — CID 169356342

IUPAC(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea
SMILESCc1cc([N+](=O)[O-])c(N2CCCC2)cc1NC(N)=S
InChIInChI=1S/C12H16N4O2S/c1-8-6-11(16(17)18)10(15-4-2-3-5-15)7-9(8)14-12(13)19/h6-7H,2-5H2,1H3,(H3,13,14,19)
InChIKeyUEBWGRPJNUNBKC-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.16
Rot. Bonds3

About (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea

(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea (PubChem CID 169356342) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea
PubChem CID169356342
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea
SMILESCc1cc([N+](=O)[O-])c(N2CCCC2)cc1NC(N)=S
InChIInChI=1S/C12H16N4O2S/c1-8-6-11(16(17)18)10(15-4-2-3-5-15)7-9(8)14-12(13)19/h6-7H,2-5H2,1H3,(H3,13,14,19)
InChIKeyUEBWGRPJNUNBKC-UHFFFAOYSA-N
XLogP2.16
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
CID 540733
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide
CID 2906051
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea?
The IUPAC name of (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea (CID 169356342) is (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea.
What is the SMILES notation for (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea?
The canonical SMILES for (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea is Cc1cc([N+](=O)[O-])c(N2CCCC2)cc1NC(N)=S.
What is the InChIKey of (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea?
The InChIKey is UEBWGRPJNUNBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8-6-11(16(17)18)10(15-4-2-3-5-15)7-9(8)14-12(13)19/h6-7H,2-5H2,1H3,(H3,13,14,19).
What are the key properties of (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea?
(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea has a molecular weight of 280.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea is sourced from PubChem (CID 169356342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).