1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea

C18H20N6S2 — CID 4016392

IUPAC1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NNC(=S)N1CCCc2ccccc21)c1ccccn1
InChIInChI=1S/C18H20N6S2/c1-13(15-9-4-5-11-19-15)20-21-17(25)22-23-18(26)24-12-6-8-14-7-2-3-10-16(14)24/h2-5,7,9-11H,6,8,12H2,1H3,(H,23,26)(H2,21,22,25)
InChIKeyJNBOUSQWJHRUDU-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.51
Rot. Bonds2

About 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea

1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea (PubChem CID 4016392) has the molecular formula C18H20N6S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea
PubChem CID4016392
Molecular FormulaC18H20N6S2
Molecular Weight384.53 g/mol
Exact Mass384.12
IUPAC Name1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NNC(=S)N1CCCc2ccccc21)c1ccccn1
InChIInChI=1S/C18H20N6S2/c1-13(15-9-4-5-11-19-15)20-21-17(25)22-23-18(26)24-12-6-8-14-7-2-3-10-16(14)24/h2-5,7,9-11H,6,8,12H2,1H3,(H,23,26)(H2,21,22,25)
InChIKeyJNBOUSQWJHRUDU-UHFFFAOYSA-N
XLogP2.51
TPSA64.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The IUPAC name of 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea (CID 4016392) is 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The canonical SMILES for 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea is CC(=NNC(=S)NNC(=S)N1CCCc2ccccc21)c1ccccn1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The InChIKey is JNBOUSQWJHRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S2/c1-13(15-9-4-5-11-19-15)20-21-17(25)22-23-18(26)24-12-6-8-14-7-2-3-10-16(14)24/h2-5,7,9-11H,6,8,12H2,1H3,(H,23,26)(H2,21,22,25).
What are the key properties of 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea?
1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea has a molecular weight of 384.53 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-3-(1-pyridin-2-ylethylideneamino)thiourea is sourced from PubChem (CID 4016392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).