1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

C17H15N5OS2 — CID 71594615

IUPAC1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1)c1ccccc1
InChIInChI=1S/C17H15N5OS2/c1-11(12-6-3-2-4-7-12)19-21-16(24)18-14-9-5-8-13(10-14)15-20-22-17(25)23-15/h2-10H,1H3,(H,22,25)(H2,18,21,24)/b19-11+
InChIKeyTXDVKFMTYFHKLQ-YBFXNURJSA-N
MW369.48 g/mol
LogP4.11
Rot. Bonds4

About 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 71594615) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID71594615
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1)c1ccccc1
InChIInChI=1S/C17H15N5OS2/c1-11(12-6-3-2-4-7-12)19-21-16(24)18-14-9-5-8-13(10-14)15-20-22-17(25)23-15/h2-10H,1H3,(H,22,25)(H2,18,21,24)/b19-11+
InChIKeyTXDVKFMTYFHKLQ-YBFXNURJSA-N
XLogP4.11
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.11
H-Bond Donors ≤ 53
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 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 71594615) is 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is C/C(=N\NC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1)c1ccccc1.
What is the InChIKey of 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is TXDVKFMTYFHKLQ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-11(12-6-3-2-4-7-12)19-21-16(24)18-14-9-5-8-13(10-14)15-20-22-17(25)23-15/h2-10H,1H3,(H,22,25)(H2,18,21,24)/b19-11+.
What are the key properties of 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 369.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-phenylethylideneamino]-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 71594615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).