1-amino-1-fluoro-3-methyl-3-phenylthiourea

C8H10FN3S — CID 90202966

IUPAC1-amino-1-fluoro-3-methyl-3-phenylthiourea
SMILESCN(C(=S)N(N)F)c1ccccc1
InChIInChI=1S/C8H10FN3S/c1-11(8(13)12(9)10)7-5-3-2-4-6-7/h2-6H,10H2,1H3
InChIKeySVIDMTWDRMKLJE-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.47
Rot. Bonds1

About 1-amino-1-fluoro-3-methyl-3-phenylthiourea

1-amino-1-fluoro-3-methyl-3-phenylthiourea (PubChem CID 90202966) has the molecular formula C8H10FN3S and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-amino-1-fluoro-3-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-amino-1-fluoro-3-methyl-3-phenylthiourea
PubChem CID90202966
Molecular FormulaC8H10FN3S
Molecular Weight199.25 g/mol
Exact Mass199.06
IUPAC Name1-amino-1-fluoro-3-methyl-3-phenylthiourea
SMILESCN(C(=S)N(N)F)c1ccccc1
InChIInChI=1S/C8H10FN3S/c1-11(8(13)12(9)10)7-5-3-2-4-6-7/h2-6H,10H2,1H3
InChIKeySVIDMTWDRMKLJE-UHFFFAOYSA-N
XLogP1.47
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

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triphenylgermyl N-methyl-N-phenylcarbamodithioate
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N,N-dimethylaniline;methanol
CID 143205399
1-methyl-1-phenyl-3-prop-2-enylthiourea
CID 13360327
2-methoxy-N-methyl-N-phenylbenzenecarbothioamide
CID 86245716
3-butyl-1-methyl-1-phenylthiourea
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(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol
CID 138976909

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-fluoro-3-methyl-3-phenylthiourea?
The IUPAC name of 1-amino-1-fluoro-3-methyl-3-phenylthiourea (CID 90202966) is 1-amino-1-fluoro-3-methyl-3-phenylthiourea.
What is the SMILES notation for 1-amino-1-fluoro-3-methyl-3-phenylthiourea?
The canonical SMILES for 1-amino-1-fluoro-3-methyl-3-phenylthiourea is CN(C(=S)N(N)F)c1ccccc1.
What is the InChIKey of 1-amino-1-fluoro-3-methyl-3-phenylthiourea?
The InChIKey is SVIDMTWDRMKLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3S/c1-11(8(13)12(9)10)7-5-3-2-4-6-7/h2-6H,10H2,1H3.
What are the key properties of 1-amino-1-fluoro-3-methyl-3-phenylthiourea?
1-amino-1-fluoro-3-methyl-3-phenylthiourea has a molecular weight of 199.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-fluoro-3-methyl-3-phenylthiourea is sourced from PubChem (CID 90202966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).