1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea

C16H16N4S — CID 3983344

IUPAC1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cc2cccnc2c2cccnc12
InChIInChI=1S/C16H16N4S/c1-10(2)19-16(21)20-13-9-11-5-3-7-17-14(11)12-6-4-8-18-15(12)13/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyIHKSAQDFLGOHEU-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.48
Rot. Bonds2

About 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea

1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea (PubChem CID 3983344) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
PubChem CID3983344
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1cc2cccnc2c2cccnc12
InChIInChI=1S/C16H16N4S/c1-10(2)19-16(21)20-13-9-11-5-3-7-17-14(11)12-6-4-8-18-15(12)13/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyIHKSAQDFLGOHEU-UHFFFAOYSA-N
XLogP3.48
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea
CID 115577732
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
CID 3883419
3-(1,7-phenanthrolin-6-yl)-1,1-di(propan-2-yl)urea
CID 3432209
N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 171983860
1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 115577737
1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea
CID 3328210
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylurea
CID 3964137
1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea
CID 142715572
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
1-[(1S)-1-naphthalen-1-ylethyl]-3-pyridin-2-ylthiourea
CID 3003559
1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
CID 115596941

Frequently Asked Questions

What is the IUPAC name of 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea (CID 3983344) is 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1cc2cccnc2c2cccnc12.
What is the InChIKey of 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea?
The InChIKey is IHKSAQDFLGOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-10(2)19-16(21)20-13-9-11-5-3-7-17-14(11)12-6-4-8-18-15(12)13/h3-10H,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea?
1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea has a molecular weight of 296.40 g/mol, XLogP of 3.48, 2 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-propan-2-ylthiourea is sourced from PubChem (CID 3983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).