1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea

C16H14N4S — CID 3883419

IUPAC1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc2cccnc2c2cccnc12
InChIInChI=1S/C16H14N4S/c1-2-7-19-16(21)20-13-10-11-5-3-8-17-14(11)12-6-4-9-18-15(12)13/h2-6,8-10H,1,7H2,(H2,19,20,21)
InChIKeyPWXDMKFPXWSMJY-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.26
Rot. Bonds3

About 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea

1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea (PubChem CID 3883419) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
PubChem CID3883419
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc2cccnc2c2cccnc12
InChIInChI=1S/C16H14N4S/c1-2-7-19-16(21)20-13-10-11-5-3-8-17-14(11)12-6-4-9-18-15(12)13/h2-6,8-10H,1,7H2,(H2,19,20,21)
InChIKeyPWXDMKFPXWSMJY-UHFFFAOYSA-N
XLogP3.26
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea (CID 3883419) is 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cc2cccnc2c2cccnc12.
What is the InChIKey of 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea?
The InChIKey is PWXDMKFPXWSMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-2-7-19-16(21)20-13-10-11-5-3-8-17-14(11)12-6-4-9-18-15(12)13/h2-6,8-10H,1,7H2,(H2,19,20,21).
What are the key properties of 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea?
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea has a molecular weight of 294.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3883419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).