1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea

C14H18N4OS — CID 9216342

IUPAC1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1ccc(OCC#N)cc1
InChIInChI=1S/C14H18N4OS/c1-2-3-9-16-14(20)18-17-11-12-4-6-13(7-5-12)19-10-8-15/h4-7,11H,2-3,9-10H2,1H3,(H2,16,18,20)/b17-11-
InChIKeyOSBBZXXXXWOZBR-BOPFTXTBSA-N
MW290.39 g/mol
LogP2.19
Rot. Bonds7

About 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea

1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea (PubChem CID 9216342) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
PubChem CID9216342
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1ccc(OCC#N)cc1
InChIInChI=1S/C14H18N4OS/c1-2-3-9-16-14(20)18-17-11-12-4-6-13(7-5-12)19-10-8-15/h4-7,11H,2-3,9-10H2,1H3,(H2,16,18,20)/b17-11-
InChIKeyOSBBZXXXXWOZBR-BOPFTXTBSA-N
XLogP2.19
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 9216862
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 9038124
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea (CID 9216342) is 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea is CCCCNC(=S)N/N=C\c1ccc(OCC#N)cc1.
What is the InChIKey of 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is OSBBZXXXXWOZBR-BOPFTXTBSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-3-9-16-14(20)18-17-11-12-4-6-13(7-5-12)19-10-8-15/h4-7,11H,2-3,9-10H2,1H3,(H2,16,18,20)/b17-11-.
What are the key properties of 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea?
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 290.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 9216342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).