[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea

C11H15N3OS — CID 6393074

IUPAC[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea
SMILESCOc1ccc(C/C(C)=N\NC(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-8(13-14-11(12)16)7-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H3,12,14,16)/b13-8-
InChIKeyDFAFQDRMJFXEKJ-JYRVWZFOSA-N
MW237.33 g/mol
LogP1.45
Rot. Bonds4

About [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea

[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea (PubChem CID 6393074) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea
PubChem CID6393074
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea
SMILESCOc1ccc(C/C(C)=N\NC(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-8(13-14-11(12)16)7-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H3,12,14,16)/b13-8-
InChIKeyDFAFQDRMJFXEKJ-JYRVWZFOSA-N
XLogP1.45
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea?
The IUPAC name of [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea (CID 6393074) is [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea is COc1ccc(C/C(C)=N\NC(N)=S)cc1.
What is the InChIKey of [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea?
The InChIKey is DFAFQDRMJFXEKJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-8(13-14-11(12)16)7-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H3,12,14,16)/b13-8-.
What are the key properties of [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea?
[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea has a molecular weight of 237.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea is sourced from PubChem (CID 6393074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).