1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea

C12H17N3O3S — CID 2957231

IUPAC1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3S/c1-9-4-5-10(11(8-9)15(16)17)14-12(19)13-6-3-7-18-2/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,19)
InChIKeyNFIIGTCZCFTKLB-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.23
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea

1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea (PubChem CID 2957231) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea
PubChem CID2957231
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3S/c1-9-4-5-10(11(8-9)15(16)17)14-12(19)13-6-3-7-18-2/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,19)
InChIKeyNFIIGTCZCFTKLB-UHFFFAOYSA-N
XLogP2.23
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea (CID 2957231) is 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea is COCCCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea?
The InChIKey is NFIIGTCZCFTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9-4-5-10(11(8-9)15(16)17)14-12(19)13-6-3-7-18-2/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,19).
What are the key properties of 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea?
1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea has a molecular weight of 283.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4-methyl-2-nitrophenyl)thiourea is sourced from PubChem (CID 2957231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).