1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea

C13H13N3O3S — CID 8620231

IUPAC1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13N3O3S/c1-9-4-5-10(16(17)18)7-12(9)15-13(20)14-8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H2,14,15,20)
InChIKeyUPUSWFQNVROQKY-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.98
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea

1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea (PubChem CID 8620231) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
PubChem CID8620231
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13N3O3S/c1-9-4-5-10(16(17)18)7-12(9)15-13(20)14-8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H2,14,15,20)
InChIKeyUPUSWFQNVROQKY-UHFFFAOYSA-N
XLogP2.98
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.98
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

1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
4-(furan-2-ylmethylsulfamoyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 55347552
N-(furan-2-ylmethyl)-2-(2-methyl-4-nitroanilino)acetamide
CID 78815640
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
CID 8563965
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2-methyl-5-nitrophenyl)urea
CID 110890326
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100755959
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea (CID 8620231) is 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea is Cc1ccc([N+](=O)[O-])cc1NC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea?
The InChIKey is UPUSWFQNVROQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-9-4-5-10(16(17)18)7-12(9)15-13(20)14-8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H2,14,15,20).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea?
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea has a molecular weight of 291.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea is sourced from PubChem (CID 8620231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).