(1-phenylethylideneamino)thiourea

C9H11N3S — CID 912962

IUPAC(1-phenylethylideneamino)thiourea
SMILESCC(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)
InChIKeyJMULZUQMMLAALR-UHFFFAOYSA-N
MW193.28 g/mol
LogP1.24
Rot. Bonds2

About (1-phenylethylideneamino)thiourea

(1-phenylethylideneamino)thiourea (PubChem CID 912962) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is (1-phenylethylideneamino)thiourea.

Molecular Properties

Compound Name(1-phenylethylideneamino)thiourea
PubChem CID912962
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name(1-phenylethylideneamino)thiourea
SMILESCC(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)
InChIKeyJMULZUQMMLAALR-UHFFFAOYSA-N
XLogP1.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.24
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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Related Compounds

[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(E)-1-(4-anilinophenyl)ethylideneamino]thiourea
CID 11737693
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 166735098
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
1,2-bis(1-phenylethylideneamino)guanidine
CID 145026276
2-phenyl-1-[(E)-1-phenylethylideneamino]guanidine
CID 13451380
1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
CID 119086903
[1-(2-methylphenyl)ethylideneamino]thiourea
CID 76872325
[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
manganese(2+);[(E)-1-naphthalen-2-ylethylideneamino]thiourea;dichloride
CID 10474226

Frequently Asked Questions

What is the IUPAC name of (1-phenylethylideneamino)thiourea?
The IUPAC name of (1-phenylethylideneamino)thiourea (CID 912962) is (1-phenylethylideneamino)thiourea.
What is the SMILES notation for (1-phenylethylideneamino)thiourea?
The canonical SMILES for (1-phenylethylideneamino)thiourea is CC(=NNC(N)=S)c1ccccc1.
What is the InChIKey of (1-phenylethylideneamino)thiourea?
The InChIKey is JMULZUQMMLAALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13).
What are the key properties of (1-phenylethylideneamino)thiourea?
(1-phenylethylideneamino)thiourea has a molecular weight of 193.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethylideneamino)thiourea is sourced from PubChem (CID 912962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).