[(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea

C17H16N4OS — CID 135613375

IUPAC[(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C17H16N4OS/c18-17(23)21-20-10-13-9-19-16-7-6-14(8-15(13)16)22-11-12-4-2-1-3-5-12/h1-10,19H,11H2,(H3,18,21,23)/b20-10+
InChIKeyVLULIDRCXSGYBE-KEBDBYFISA-N
MW324.41 g/mol
LogP2.91
Rot. Bonds5

About [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea

[(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 135613375) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID135613375
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name[(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C17H16N4OS/c18-17(23)21-20-10-13-9-19-16-7-6-14(8-15(13)16)22-11-12-4-2-1-3-5-12/h1-10,19H,11H2,(H3,18,21,23)/b20-10+
InChIKeyVLULIDRCXSGYBE-KEBDBYFISA-N
XLogP2.91
TPSA75.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.91
H-Bond Donors ≤ 53
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 [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea (CID 135613375) is [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is VLULIDRCXSGYBE-KEBDBYFISA-N. The full InChI is InChI=1S/C17H16N4OS/c18-17(23)21-20-10-13-9-19-16-7-6-14(8-15(13)16)22-11-12-4-2-1-3-5-12/h1-10,19H,11H2,(H3,18,21,23)/b20-10+.
What are the key properties of [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea?
[(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 324.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135613375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).