1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea

C15H21N3S — CID 8978817

IUPAC1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(/CCCC)c1ccccc1
InChIInChI=1S/C15H21N3S/c1-3-5-11-14(13-9-7-6-8-10-13)17-18-15(19)16-12-4-2/h4,6-10H,2-3,5,11-12H2,1H3,(H2,16,18,19)/b17-14-
InChIKeySTUTYDGXVUAYSD-VKAVYKQESA-N
MW275.42 g/mol
LogP3.23
Rot. Bonds7

About 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea

1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea (PubChem CID 8978817) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
PubChem CID8978817
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(/CCCC)c1ccccc1
InChIInChI=1S/C15H21N3S/c1-3-5-11-14(13-9-7-6-8-10-13)17-18-15(19)16-12-4-2/h4,6-10H,2-3,5,11-12H2,1H3,(H2,16,18,19)/b17-14-
InChIKeySTUTYDGXVUAYSD-VKAVYKQESA-N
XLogP3.23
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea (CID 8978817) is 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C(/CCCC)c1ccccc1.
What is the InChIKey of 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea?
The InChIKey is STUTYDGXVUAYSD-VKAVYKQESA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-5-11-14(13-9-7-6-8-10-13)17-18-15(19)16-12-4-2/h4,6-10H,2-3,5,11-12H2,1H3,(H2,16,18,19)/b17-14-.
What are the key properties of 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea has a molecular weight of 275.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 8978817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).