1,3-bis(1H-naphthalen-2-ylideneamino)thiourea

C21H18N4S — CID 3034571

IUPAC1,3-bis(1H-naphthalen-2-ylideneamino)thiourea
SMILESS=C(NN=C1C=Cc2ccccc2C1)NN=C1C=Cc2ccccc2C1
InChIInChI=1S/C21H18N4S/c26-21(24-22-19-11-9-15-5-1-3-7-17(15)13-19)25-23-20-12-10-16-6-2-4-8-18(16)14-20/h1-12H,13-14H2,(H2,24,25,26)
InChIKeyNVRNVDLEMWZIJG-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.70
Rot. Bonds2

About 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea

1,3-bis(1H-naphthalen-2-ylideneamino)thiourea (PubChem CID 3034571) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1,3-bis(1H-naphthalen-2-ylideneamino)thiourea
PubChem CID3034571
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name1,3-bis(1H-naphthalen-2-ylideneamino)thiourea
SMILESS=C(NN=C1C=Cc2ccccc2C1)NN=C1C=Cc2ccccc2C1
InChIInChI=1S/C21H18N4S/c26-21(24-22-19-11-9-15-5-1-3-7-17(15)13-19)25-23-20-12-10-16-6-2-4-8-18(16)14-20/h1-12H,13-14H2,(H2,24,25,26)
InChIKeyNVRNVDLEMWZIJG-UHFFFAOYSA-N
XLogP3.70
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bis(1H-naphthalen-2-ylideneamino)thiourea?
The IUPAC name of 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea (CID 3034571) is 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea.
What is the SMILES notation for 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea?
The canonical SMILES for 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea is S=C(NN=C1C=Cc2ccccc2C1)NN=C1C=Cc2ccccc2C1.
What is the InChIKey of 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea?
The InChIKey is NVRNVDLEMWZIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c26-21(24-22-19-11-9-15-5-1-3-7-17(15)13-19)25-23-20-12-10-16-6-2-4-8-18(16)14-20/h1-12H,13-14H2,(H2,24,25,26).
What are the key properties of 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea?
1,3-bis(1H-naphthalen-2-ylideneamino)thiourea has a molecular weight of 358.47 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1H-naphthalen-2-ylideneamino)thiourea is sourced from PubChem (CID 3034571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).