1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea

C18H15N3S — CID 7575252

IUPAC1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C18H15N3S/c22-18(20-16-10-2-1-3-11-16)21-19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H2,20,21,22)/b19-13+
InChIKeyPVQDDACNFDEBIC-CPNJWEJPSA-N
MW305.41 g/mol
LogP4.16
Rot. Bonds3

About 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea

1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea (PubChem CID 7575252) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
PubChem CID7575252
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C18H15N3S/c22-18(20-16-10-2-1-3-11-16)21-19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H2,20,21,22)/b19-13+
InChIKeyPVQDDACNFDEBIC-CPNJWEJPSA-N
XLogP4.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea (CID 7575252) is 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea is S=C(N/N=C/c1cccc2ccccc12)Nc1ccccc1.
What is the InChIKey of 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
The InChIKey is PVQDDACNFDEBIC-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H15N3S/c22-18(20-16-10-2-1-3-11-16)21-19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-13H,(H2,20,21,22)/b19-13+.
What are the key properties of 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea?
1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea has a molecular weight of 305.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 7575252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).