1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea

C12H13N3OS — CID 140501795

IUPAC1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/C(=O)c1ccccc1
InChIInChI=1S/C12H13N3OS/c1-2-8-13-12(17)15-14-9-11(16)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,13,15,17)/b14-9+
InChIKeyUIDGPVXPKHCTIM-NTEUORMPSA-N
MW247.32 g/mol
LogP1.51
Rot. Bonds5

About 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea

1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea (PubChem CID 140501795) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
PubChem CID140501795
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/C(=O)c1ccccc1
InChIInChI=1S/C12H13N3OS/c1-2-8-13-12(17)15-14-9-11(16)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,13,15,17)/b14-9+
InChIKeyUIDGPVXPKHCTIM-NTEUORMPSA-N
XLogP1.51
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.51
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

4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
CID 8978817
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
CID 136843636
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea
CID 4049959
2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
CID 24834538
(E)-3-phenyl-N-prop-2-enylbut-2-enamide
CID 6435359

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea (CID 140501795) is 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/C(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea?
The InChIKey is UIDGPVXPKHCTIM-NTEUORMPSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-8-13-12(17)15-14-9-11(16)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,13,15,17)/b14-9+.
What are the key properties of 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea?
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea has a molecular weight of 247.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 140501795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).