1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea

C26H25N3S — CID 5250410

IUPAC1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea
SMILESCCN(CC)C(=S)N=C(Nc1cccc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C26H25N3S/c1-3-29(4-2)26(30)28-25(22-17-16-19-10-5-6-12-21(19)18-22)27-24-15-9-13-20-11-7-8-14-23(20)24/h5-18H,3-4H2,1-2H3,(H,27,28,30)
InChIKeyIOCNOXSMUUCHET-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.48
Rot. Bonds4

About 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea

1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea (PubChem CID 5250410) has the molecular formula C26H25N3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea
PubChem CID5250410
Molecular FormulaC26H25N3S
Molecular Weight411.57 g/mol
Exact Mass411.18
IUPAC Name1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea
SMILESCCN(CC)C(=S)N=C(Nc1cccc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C26H25N3S/c1-3-29(4-2)26(30)28-25(22-17-16-19-10-5-6-12-21(19)18-22)27-24-15-9-13-20-11-7-8-14-23(20)24/h5-18H,3-4H2,1-2H3,(H,27,28,30)
InChIKeyIOCNOXSMUUCHET-UHFFFAOYSA-N
XLogP6.48
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea?
The IUPAC name of 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea (CID 5250410) is 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea.
What is the SMILES notation for 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea?
The canonical SMILES for 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea is CCN(CC)C(=S)N=C(Nc1cccc2ccccc12)c1ccc2ccccc2c1.
What is the InChIKey of 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea?
The InChIKey is IOCNOXSMUUCHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3S/c1-3-29(4-2)26(30)28-25(22-17-16-19-10-5-6-12-21(19)18-22)27-24-15-9-13-20-11-7-8-14-23(20)24/h5-18H,3-4H2,1-2H3,(H,27,28,30).
What are the key properties of 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea?
1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea has a molecular weight of 411.57 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea is sourced from PubChem (CID 5250410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).