[(E)-(4-propoxyphenyl)methylideneamino]thiourea

C11H15N3OS — CID 6881283

IUPAC[(E)-(4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-2-7-15-10-5-3-9(4-6-10)8-13-14-11(12)16/h3-6,8H,2,7H2,1H3,(H3,12,14,16)/b13-8+
InChIKeyZCPNUSUFXTTYKA-MDWZMJQESA-N
MW237.33 g/mol
LogP1.64
Rot. Bonds5

About [(E)-(4-propoxyphenyl)methylideneamino]thiourea

[(E)-(4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 6881283) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is [(E)-(4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-propoxyphenyl)methylideneamino]thiourea
PubChem CID6881283
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name[(E)-(4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-2-7-15-10-5-3-9(4-6-10)8-13-14-11(12)16/h3-6,8H,2,7H2,1H3,(H3,12,14,16)/b13-8+
InChIKeyZCPNUSUFXTTYKA-MDWZMJQESA-N
XLogP1.64
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.64
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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Related Compounds

[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-propoxyphenyl)methylideneamino]thiourea (CID 6881283) is [(E)-(4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-propoxyphenyl)methylideneamino]thiourea is CCCOc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is ZCPNUSUFXTTYKA-MDWZMJQESA-N. The full InChI is InChI=1S/C11H15N3OS/c1-2-7-15-10-5-3-9(4-6-10)8-13-14-11(12)16/h3-6,8H,2,7H2,1H3,(H3,12,14,16)/b13-8+.
What are the key properties of [(E)-(4-propoxyphenyl)methylideneamino]thiourea?
[(E)-(4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 237.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6881283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).