N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide

C17H26N6S — CID 126555600

IUPACN-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)N1CCN(C(=S)N/N=C2/CCN(C)c3cccnc32)CC1
InChIInChI=1S/C17H26N6S/c1-13(2)22-9-11-23(12-10-22)17(24)20-19-14-6-8-21(3)15-5-4-7-18-16(14)15/h4-5,7,13H,6,8-12H2,1-3H3,(H,20,24)/b19-14-
InChIKeyPTCAQAHWHXQKDP-RGEXLXHISA-N
MW346.50 g/mol
LogP1.53
Rot. Bonds2

About N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide

N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 126555600) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
PubChem CID126555600
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC NameN-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)N1CCN(C(=S)N/N=C2/CCN(C)c3cccnc32)CC1
InChIInChI=1S/C17H26N6S/c1-13(2)22-9-11-23(12-10-22)17(24)20-19-14-6-8-21(3)15-5-4-7-18-16(14)15/h4-5,7,13H,6,8-12H2,1-3H3,(H,20,24)/b19-14-
InChIKeyPTCAQAHWHXQKDP-RGEXLXHISA-N
XLogP1.53
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide (CID 126555600) is N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide is CC(C)N1CCN(C(=S)N/N=C2/CCN(C)c3cccnc32)CC1.
What is the InChIKey of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is PTCAQAHWHXQKDP-RGEXLXHISA-N. The full InChI is InChI=1S/C17H26N6S/c1-13(2)22-9-11-23(12-10-22)17(24)20-19-14-6-8-21(3)15-5-4-7-18-16(14)15/h4-5,7,13H,6,8-12H2,1-3H3,(H,20,24)/b19-14-.
What are the key properties of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide?
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 346.50 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 126555600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).