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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Related Compounds

1,10-Phenanthrolin-5-amine
CID 606970
N-methyl-N'-[3-(2-quinoxalinyl)phenyl]thiourea
CID 1485416
1-(2-Phenylethyl)-3-quinolin-3-ylthiourea
CID 2235236
Pyrido[3,4-G]quinazoline-2,10-Diamine
CID 118988439
N-(8-quinolinyl)thiourea
CID 1480923
5-[(8-Amino-4-methylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323066
4-N,7-N-bis(2-aminoethyl)-1,10-phenanthroline-4,7-diamine
CID 46227409
N,N'-bis(6-methylquinolin-4-yl)ethane-1,2-diamine
CID 118717455
1,10-Phenanthroline-4,7-diamine
CID 22138387
N-(3,4-dimethylphenyl)-N'-(2,3-di-2-pyridinyl-6-quinoxalinyl)thiourea
CID 1329609
1-[2,3-Bis(2-pyridinyl)-6-quinoxalinyl]-3-propylthiourea
CID 2173163
1-pyridin-3-yl-3-[(E)-quinolin-6-ylmethylideneamino]thiourea
CID 9565757

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).