1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea

C14H18N4OS — CID 6881346

IUPAC1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1
InChIInChI=1S/C14H18N4OS/c1-2-10-19-13-6-4-12(5-7-13)11-17-18(14(16)20)9-3-8-15/h4-7,11H,2-3,9-10H2,1H3,(H2,16,20)/b17-11+
InChIKeyCEXXOCQDLVAXOD-GZTJUZNOSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds7

About 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea

1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 6881346) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
PubChem CID6881346
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1
InChIInChI=1S/C14H18N4OS/c1-2-10-19-13-6-4-12(5-7-13)11-17-18(14(16)20)9-3-8-15/h4-7,11H,2-3,9-10H2,1H3,(H2,16,20)/b17-11+
InChIKeyCEXXOCQDLVAXOD-GZTJUZNOSA-N
XLogP2.27
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Anisaldehyde, thiosemicarbazone
CID 6864775
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
(2E)-1-(2-cyanoethyl)-2-[4-(propan-2-yloxy)benzylidene]hydrazinecarbothioamide
CID 6883300
N1-(3-methoxypropyl)-2-(4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 6271562
[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea
CID 46211017
[(E)-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 46211018
[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea
CID 46211019
[(E)-[4-(2-methoxyethoxy)phenyl]methylideneamino]thiourea
CID 46211163
(2E)-2-(4-butoxybenzylidene)-1-(2-cyanoethyl)hydrazinecarbothioamide
CID 6883323

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea (CID 6881346) is 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea is CCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is CEXXOCQDLVAXOD-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-10-19-13-6-4-12(5-7-13)11-17-18(14(16)20)9-3-8-15/h4-7,11H,2-3,9-10H2,1H3,(H2,16,20)/b17-11+.
What are the key properties of 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea?
1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 290.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6881346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).