1-amino-3-(4-phenoxyphenyl)thiourea

C13H13N3OS — CID 2760348

IUPAC1-amino-3-(4-phenoxyphenyl)thiourea
SMILESNNC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H13N3OS/c14-16-13(18)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,18)
InChIKeyKIHDOYIABVFNJO-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.64
Rot. Bonds3

About 1-amino-3-(4-phenoxyphenyl)thiourea

1-amino-3-(4-phenoxyphenyl)thiourea (PubChem CID 2760348) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-amino-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-phenoxyphenyl)thiourea
PubChem CID2760348
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-amino-3-(4-phenoxyphenyl)thiourea
SMILESNNC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H13N3OS/c14-16-13(18)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,18)
InChIKeyKIHDOYIABVFNJO-UHFFFAOYSA-N
XLogP2.64
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
1-amino-3-(4-phenoxyphenyl)urea;hydrochloride
CID 19701837
1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 2621118
1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea
CID 86133319
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
CID 134097455

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-amino-3-(4-phenoxyphenyl)thiourea (CID 2760348) is 1-amino-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-phenoxyphenyl)thiourea is NNC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-amino-3-(4-phenoxyphenyl)thiourea?
The InChIKey is KIHDOYIABVFNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-16-13(18)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,18).
What are the key properties of 1-amino-3-(4-phenoxyphenyl)thiourea?
1-amino-3-(4-phenoxyphenyl)thiourea has a molecular weight of 259.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 2760348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).