[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea

C12H13N5OS2 — CID 6148373

IUPAC[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea
SMILESC/C(COc1ccc(-c2csnn2)cc1)=N\NC(N)=S
InChIInChI=1S/C12H13N5OS2/c1-8(14-16-12(13)19)6-18-10-4-2-9(3-5-10)11-7-20-17-15-11/h2-5,7H,6H2,1H3,(H3,13,16,19)/b14-8+
InChIKeyRXJPURMCCPUZLR-RIYZIHGNSA-N
MW307.40 g/mol
LogP1.79
Rot. Bonds5

About [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea

[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea (PubChem CID 6148373) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea
PubChem CID6148373
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC Name[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea
SMILESC/C(COc1ccc(-c2csnn2)cc1)=N\NC(N)=S
InChIInChI=1S/C12H13N5OS2/c1-8(14-16-12(13)19)6-18-10-4-2-9(3-5-10)11-7-20-17-15-11/h2-5,7H,6H2,1H3,(H3,13,16,19)/b14-8+
InChIKeyRXJPURMCCPUZLR-RIYZIHGNSA-N
XLogP1.79
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[(E)-1-(2-hydroxyphenoxy)propan-2-ylideneamino]thiourea
CID 7346890
4-[4-[4-(3-ethoxypropoxy)phenyl]phenyl]thiadiazole
CID 69306097
1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea
CID 139221653
[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea
CID 118729935
2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate
CID 7659258
[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832
[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 2739346
2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid
CID 6294513
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(E)-1-(5-ethoxy-2-pyridinyl)ethylideneamino]thiourea
CID 46244949
4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
CID 20774353
[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
CID 122189121

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea (CID 6148373) is [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea is C/C(COc1ccc(-c2csnn2)cc1)=N\NC(N)=S.
What is the InChIKey of [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea?
The InChIKey is RXJPURMCCPUZLR-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13N5OS2/c1-8(14-16-12(13)19)6-18-10-4-2-9(3-5-10)11-7-20-17-15-11/h2-5,7H,6H2,1H3,(H3,13,16,19)/b14-8+.
What are the key properties of [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea?
[(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea has a molecular weight of 307.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-(thiadiazol-4-yl)phenoxy]propan-2-ylideneamino]thiourea is sourced from PubChem (CID 6148373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).