1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea

C10H11F2N3OS — CID 142092209

IUPAC1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea
SMILESO=NCCNC(=S)NCc1cccc(F)c1F
InChIInChI=1S/C10H11F2N3OS/c11-8-3-1-2-7(9(8)12)6-14-10(17)13-4-5-15-16/h1-3H,4-6H2,(H2,13,14,17)
InChIKeySKQKNFABIHXPOU-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.70
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea

1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea (PubChem CID 142092209) has the molecular formula C10H11F2N3OS and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea
PubChem CID142092209
Molecular FormulaC10H11F2N3OS
Molecular Weight259.28 g/mol
Exact Mass259.06
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea
SMILESO=NCCNC(=S)NCc1cccc(F)c1F
InChIInChI=1S/C10H11F2N3OS/c11-8-3-1-2-7(9(8)12)6-14-10(17)13-4-5-15-16/h1-3H,4-6H2,(H2,13,14,17)
InChIKeySKQKNFABIHXPOU-UHFFFAOYSA-N
XLogP1.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea (CID 142092209) is 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea is O=NCCNC(=S)NCc1cccc(F)c1F.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea?
The InChIKey is SKQKNFABIHXPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3OS/c11-8-3-1-2-7(9(8)12)6-14-10(17)13-4-5-15-16/h1-3H,4-6H2,(H2,13,14,17).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea?
1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea has a molecular weight of 259.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea is sourced from PubChem (CID 142092209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).