1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea

C14H14N6S — CID 137033810

IUPAC1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea
SMILESS=C(N/N=C1/CCNc2cccnc21)Nc1cccnc1
InChIInChI=1S/C14H14N6S/c21-14(18-10-3-1-6-15-9-10)20-19-12-5-8-16-11-4-2-7-17-13(11)12/h1-4,6-7,9,16H,5,8H2,(H2,18,20,21)/b19-12-
InChIKeyHIEHDQULLJWLOI-UNOMPAQXSA-N
MW298.38 g/mol
LogP1.98
Rot. Bonds2

About 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea

1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea (PubChem CID 137033810) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea
PubChem CID137033810
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea
SMILESS=C(N/N=C1/CCNc2cccnc21)Nc1cccnc1
InChIInChI=1S/C14H14N6S/c21-14(18-10-3-1-6-15-9-10)20-19-12-5-8-16-11-4-2-7-17-13(11)12/h1-4,6-7,9,16H,5,8H2,(H2,18,20,21)/b19-12-
InChIKeyHIEHDQULLJWLOI-UNOMPAQXSA-N
XLogP1.98
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea (CID 137033810) is 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea is S=C(N/N=C1/CCNc2cccnc21)Nc1cccnc1.
What is the InChIKey of 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea?
The InChIKey is HIEHDQULLJWLOI-UNOMPAQXSA-N. The full InChI is InChI=1S/C14H14N6S/c21-14(18-10-3-1-6-15-9-10)20-19-12-5-8-16-11-4-2-7-17-13(11)12/h1-4,6-7,9,16H,5,8H2,(H2,18,20,21)/b19-12-.
What are the key properties of 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea?
1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea has a molecular weight of 298.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 137033810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).