1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea

C10H12ClF2N3OS — CID 20519915

IUPAC1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea
SMILESCN(C)C(=O)N(N)c1cccc(SC(F)(F)Cl)c1
InChIInChI=1S/C10H12ClF2N3OS/c1-15(2)9(17)16(14)7-4-3-5-8(6-7)18-10(11,12)13/h3-6H,14H2,1-2H3
InChIKeyJAXTWDKVFILKAT-UHFFFAOYSA-N
MW295.74 g/mol
LogP2.93
Rot. Bonds3

About 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea

1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea (PubChem CID 20519915) has the molecular formula C10H12ClF2N3OS and a molecular weight of 295.74 g/mol. Its IUPAC name is 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea
PubChem CID20519915
Molecular FormulaC10H12ClF2N3OS
Molecular Weight295.74 g/mol
Exact Mass295.04
IUPAC Name1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea
SMILESCN(C)C(=O)N(N)c1cccc(SC(F)(F)Cl)c1
InChIInChI=1S/C10H12ClF2N3OS/c1-15(2)9(17)16(14)7-4-3-5-8(6-7)18-10(11,12)13/h3-6H,14H2,1-2H3
InChIKeyJAXTWDKVFILKAT-UHFFFAOYSA-N
XLogP2.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea?
The IUPAC name of 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea (CID 20519915) is 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea.
What is the SMILES notation for 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea?
The canonical SMILES for 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea is CN(C)C(=O)N(N)c1cccc(SC(F)(F)Cl)c1.
What is the InChIKey of 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea?
The InChIKey is JAXTWDKVFILKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3OS/c1-15(2)9(17)16(14)7-4-3-5-8(6-7)18-10(11,12)13/h3-6H,14H2,1-2H3.
What are the key properties of 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea?
1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea has a molecular weight of 295.74 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea is sourced from PubChem (CID 20519915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).