1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea

C14H21N3OS — CID 126378381

IUPAC1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(O[C@@H](C)CC)cc1
InChIInChI=1S/C14H21N3OS/c1-4-11(3)18-13-8-6-12(7-9-13)10-16-17-14(19)15-5-2/h6-11H,4-5H2,1-3H3,(H2,15,17,19)/b16-10-/t11-/m0/s1
InChIKeyVISOVTPDHDZUSK-OKHBPPCESA-N
MW279.41 g/mol
LogP2.68
Rot. Bonds6

About 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126378381) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
PubChem CID126378381
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(O[C@@H](C)CC)cc1
InChIInChI=1S/C14H21N3OS/c1-4-11(3)18-13-8-6-12(7-9-13)10-16-17-14(19)15-5-2/h6-11H,4-5H2,1-3H3,(H2,15,17,19)/b16-10-/t11-/m0/s1
InChIKeyVISOVTPDHDZUSK-OKHBPPCESA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.68
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

1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 110341082
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea (CID 126378381) is 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1ccc(O[C@@H](C)CC)cc1.
What is the InChIKey of 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is VISOVTPDHDZUSK-OKHBPPCESA-N. The full InChI is InChI=1S/C14H21N3OS/c1-4-11(3)18-13-8-6-12(7-9-13)10-16-17-14(19)15-5-2/h6-11H,4-5H2,1-3H3,(H2,15,17,19)/b16-10-/t11-/m0/s1.
What are the key properties of 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 279.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126378381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).