1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea

C15H19N3OS — CID 54611263

IUPAC1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(C)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H19N3OS/c1-4-11-16-15(20)18-17-12(2)5-6-13-7-9-14(19-3)10-8-13/h4-10H,1,11H2,2-3H3,(H2,16,18,20)/b6-5+,17-12+
InChIKeyDOHGGHHPPPHTRT-UEMOYGGNSA-N
MW289.40 g/mol
LogP2.73
Rot. Bonds6

About 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea

1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea (PubChem CID 54611263) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
PubChem CID54611263
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(C)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H19N3OS/c1-4-11-16-15(20)18-17-12(2)5-6-13-7-9-14(19-3)10-8-13/h4-10H,1,11H2,2-3H3,(H2,16,18,20)/b6-5+,17-12+
InChIKeyDOHGGHHPPPHTRT-UEMOYGGNSA-N
XLogP2.73
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
CID 5385465
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4109631
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234871
methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate
CID 177489493
1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4989240
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 6188253
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 3360376
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6186411

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea (CID 54611263) is 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C(C)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea?
The InChIKey is DOHGGHHPPPHTRT-UEMOYGGNSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-4-11-16-15(20)18-17-12(2)5-6-13-7-9-14(19-3)10-8-13/h4-10H,1,11H2,2-3H3,(H2,16,18,20)/b6-5+,17-12+.
What are the key properties of 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea?
1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea has a molecular weight of 289.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 54611263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).