1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea

C12H11N5O2S — CID 137244886

IUPAC1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NN=Cc2ccc[nH]2)cc1
InChIInChI=1S/C12H11N5O2S/c18-17(19)11-5-3-9(4-6-11)15-12(20)16-14-8-10-2-1-7-13-10/h1-8,13H,(H2,15,16,20)
InChIKeyYYMSATMPNMHIPJ-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.24
Rot. Bonds4

About 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea

1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea (PubChem CID 137244886) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
PubChem CID137244886
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NN=Cc2ccc[nH]2)cc1
InChIInChI=1S/C12H11N5O2S/c18-17(19)11-5-3-9(4-6-11)15-12(20)16-14-8-10-2-1-7-13-10/h1-8,13H,(H2,15,16,20)
InChIKeyYYMSATMPNMHIPJ-UHFFFAOYSA-N
XLogP2.24
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
4-nitro-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 136851968
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 135468189
5-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridin-2-amine
CID 135810238
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
4-benzamido-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135696885
1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea (CID 137244886) is 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea is O=[N+]([O-])c1ccc(NC(=S)NN=Cc2ccc[nH]2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea?
The InChIKey is YYMSATMPNMHIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c18-17(19)11-5-3-9(4-6-11)15-12(20)16-14-8-10-2-1-7-13-10/h1-8,13H,(H2,15,16,20).
What are the key properties of 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea?
1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea has a molecular weight of 289.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea is sourced from PubChem (CID 137244886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).