1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea

C11H10N4O2S — CID 141161787

IUPAC1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cc[nH]c2)cc1
InChIInChI=1S/C11H10N4O2S/c16-15(17)10-3-1-8(2-4-10)13-11(18)14-9-5-6-12-7-9/h1-7,12H,(H2,13,14,18)
InChIKeyXSIIDCPSEAVXAM-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea

1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea (PubChem CID 141161787) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
PubChem CID141161787
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2cc[nH]c2)cc1
InChIInChI=1S/C11H10N4O2S/c16-15(17)10-3-1-8(2-4-10)13-11(18)14-9-5-6-12-7-9/h1-7,12H,(H2,13,14,18)
InChIKeyXSIIDCPSEAVXAM-UHFFFAOYSA-N
XLogP2.73
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
N'-(4-nitrophenyl)-1H-pyrrole-3-carbohydrazide
CID 141450120
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea
CID 43827987
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
CID 137244886
(4-nitrophenyl)-(1H-pyrrol-3-yl)methanone
CID 10703913

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea (CID 141161787) is 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2cc[nH]c2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea?
The InChIKey is XSIIDCPSEAVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c16-15(17)10-3-1-8(2-4-10)13-11(18)14-9-5-6-12-7-9/h1-7,12H,(H2,13,14,18).
What are the key properties of 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea?
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea has a molecular weight of 262.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea is sourced from PubChem (CID 141161787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).