1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea

C13H12N4O4S — CID 3520601

IUPAC1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
SMILESCc1occc1C(=O)NNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4S/c1-8-11(5-6-21-8)12(18)15-16-13(22)14-9-3-2-4-10(7-9)17(19)20/h2-7H,1H3,(H,15,18)(H2,14,16,22)
InChIKeySIJDXSNGWRWXTL-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.13
Rot. Bonds3

About 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea

1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea (PubChem CID 3520601) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
PubChem CID3520601
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
SMILESCc1occc1C(=O)NNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O4S/c1-8-11(5-6-21-8)12(18)15-16-13(22)14-9-3-2-4-10(7-9)17(19)20/h2-7H,1H3,(H,15,18)(H2,14,16,22)
InChIKeySIJDXSNGWRWXTL-UHFFFAOYSA-N
XLogP2.13
TPSA109.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 3719927
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
CID 19686943
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 6878666
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 3695354
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)thiourea
CID 19686076
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea (CID 3520601) is 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea is Cc1occc1C(=O)NNC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea?
The InChIKey is SIJDXSNGWRWXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-8-11(5-6-21-8)12(18)15-16-13(22)14-9-3-2-4-10(7-9)17(19)20/h2-7H,1H3,(H,15,18)(H2,14,16,22).
What are the key properties of 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea?
1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea has a molecular weight of 320.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 3520601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).