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

C15H20N4OS — CID 6883323

IUPAC1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea
SMILESCCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1
InChIInChI=1S/C15H20N4OS/c1-2-3-11-20-14-7-5-13(6-8-14)12-18-19(15(17)21)10-4-9-16/h5-8,12H,2-4,10-11H2,1H3,(H2,17,21)/b18-12+
InChIKeySOHDAXDHKJMWRH-LDADJPATSA-N
MW304.42 g/mol
LogP2.66
Rot. Bonds8

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

1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea (PubChem CID 6883323) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea
PubChem CID6883323
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea
SMILESCCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1
InChIInChI=1S/C15H20N4OS/c1-2-3-11-20-14-7-5-13(6-8-14)12-18-19(15(17)21)10-4-9-16/h5-8,12H,2-4,10-11H2,1H3,(H2,17,21)/b18-12+
InChIKeySOHDAXDHKJMWRH-LDADJPATSA-N
XLogP2.66
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881346
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea?
The IUPAC name of 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea (CID 6883323) is 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea?
The canonical SMILES for 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea is CCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1.
What is the InChIKey of 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea?
The InChIKey is SOHDAXDHKJMWRH-LDADJPATSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-3-11-20-14-7-5-13(6-8-14)12-18-19(15(17)21)10-4-9-16/h5-8,12H,2-4,10-11H2,1H3,(H2,17,21)/b18-12+.
What are the key properties of 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea?
1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea has a molecular weight of 304.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-butoxyphenyl)methylideneamino]-1-(2-cyanoethyl)thiourea is sourced from PubChem (CID 6883323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).