1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea

C11H14FN3O2S — CID 87094339

IUPAC1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea
SMILESCOc1cccc(F)c1CNC(=S)NCCN=O
InChIInChI=1S/C11H14FN3O2S/c1-17-10-4-2-3-9(12)8(10)7-14-11(18)13-5-6-15-16/h2-4H,5-7H2,1H3,(H2,13,14,18)
InChIKeyHIRJARVGIRQFDR-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.56
Rot. Bonds6

About 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea

1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea (PubChem CID 87094339) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea
PubChem CID87094339
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea
SMILESCOc1cccc(F)c1CNC(=S)NCCN=O
InChIInChI=1S/C11H14FN3O2S/c1-17-10-4-2-3-9(12)8(10)7-14-11(18)13-5-6-15-16/h2-4H,5-7H2,1H3,(H2,13,14,18)
InChIKeyHIRJARVGIRQFDR-UHFFFAOYSA-N
XLogP1.56
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-3-(2-nitrosoethyl)thiourea
CID 142092209
N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 18718180
1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea
CID 103292116
2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid
CID 172819588
1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
CID 19703263
2-[(2,6-dimethoxyphenyl)methylamino]ethanol
CID 82673406
(2-fluoro-6-methoxyphenyl)methanamine
CID 40786958
methyl 2-[[1-[(2-fluoro-6-methoxyphenyl)methylamino]-3-methoxy-2-methyl-1-oxopropan-2-yl]amino]acetate
CID 169127381
2-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxy-2-methylpropanamide
CID 169127370
2-amino-N-[(2,6-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 20788707
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea?
The IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea (CID 87094339) is 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea.
What is the SMILES notation for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea?
The canonical SMILES for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea is COc1cccc(F)c1CNC(=S)NCCN=O.
What is the InChIKey of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea?
The InChIKey is HIRJARVGIRQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-17-10-4-2-3-9(12)8(10)7-14-11(18)13-5-6-15-16/h2-4H,5-7H2,1H3,(H2,13,14,18).
What are the key properties of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea?
1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea has a molecular weight of 271.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-(2-nitrosoethyl)thiourea is sourced from PubChem (CID 87094339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).