1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea

C14H21N3OS — CID 7710540

IUPAC1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCC(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-4-15-14(19)17-16-9-12-5-7-13(8-6-12)18-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,19)/b16-9+
InChIKeyPVZULEPOWAGAGB-CXUHLZMHSA-N
MW279.41 g/mol
LogP2.54
Rot. Bonds6

About 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea

1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea (PubChem CID 7710540) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
PubChem CID7710540
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc(OCC(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-4-15-14(19)17-16-9-12-5-7-13(8-6-12)18-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,19)/b16-9+
InChIKeyPVZULEPOWAGAGB-CXUHLZMHSA-N
XLogP2.54
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 ≤ 52.54
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-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea (CID 7710540) is 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc(OCC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
The InChIKey is PVZULEPOWAGAGB-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-4-15-14(19)17-16-9-12-5-7-13(8-6-12)18-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 7710540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).