[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea

C10H13N3OS — CID 118729934

IUPAC[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea
SMILESC/C(Cc1ccc(O)cc1)=N\NC(N)=S
InChIInChI=1S/C10H13N3OS/c1-7(12-13-10(11)15)6-8-2-4-9(14)5-3-8/h2-5,14H,6H2,1H3,(H3,11,13,15)/b12-7+
InChIKeyKKXXFLHHPWQIEX-KPKJPENVSA-N
MW223.30 g/mol
LogP1.14
Rot. Bonds3

About [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea

[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea (PubChem CID 118729934) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea
PubChem CID118729934
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea
SMILESC/C(Cc1ccc(O)cc1)=N\NC(N)=S
InChIInChI=1S/C10H13N3OS/c1-7(12-13-10(11)15)6-8-2-4-9(14)5-3-8/h2-5,14H,6H2,1H3,(H3,11,13,15)/b12-7+
InChIKeyKKXXFLHHPWQIEX-KPKJPENVSA-N
XLogP1.14
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

Salicylaldehyde Thiosemicarbazone
CID 135423926
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
Sri-224
CID 9561005
1-(4-(4-Hydroxyphenyl)butan-2-ylidene)thiosemicarbazide
CID 6339441
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
4'-Methoxyacetophenone, thiosemicarbazone
CID 5354108
1-(1-(4-Methoxyphenyl)propan-2-ylidene)thiosemicarbazide
CID 6393074
[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea
CID 60639634
4'-Hydroxyacetophenone, thiosemicarbazone
CID 135523673
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea (CID 118729934) is [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea is C/C(Cc1ccc(O)cc1)=N\NC(N)=S.
What is the InChIKey of [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea?
The InChIKey is KKXXFLHHPWQIEX-KPKJPENVSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-7(12-13-10(11)15)6-8-2-4-9(14)5-3-8/h2-5,14H,6H2,1H3,(H3,11,13,15)/b12-7+.
What are the key properties of [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea?
[(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea has a molecular weight of 223.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-hydroxyphenyl)propan-2-ylideneamino]thiourea is sourced from PubChem (CID 118729934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).