[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea

C6H12N4OS — CID 135484991

IUPAC[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
SMILESCCC(=N/NC(N)=S)/C(C)=N\O
InChIInChI=1S/C6H12N4OS/c1-3-5(4(2)10-11)8-9-6(7)12/h11H,3H2,1-2H3,(H3,7,9,12)/b8-5-,10-4-
InChIKeyNBERQTINSJRNGR-BCFGLSERSA-N
MW188.26 g/mol
LogP0.44
Rot. Bonds3

About [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea

[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea (PubChem CID 135484991) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
PubChem CID135484991
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
SMILESCCC(=N/NC(N)=S)/C(C)=N\O
InChIInChI=1S/C6H12N4OS/c1-3-5(4(2)10-11)8-9-6(7)12/h11H,3H2,1-2H3,(H3,7,9,12)/b8-5-,10-4-
InChIKeyNBERQTINSJRNGR-BCFGLSERSA-N
XLogP0.44
TPSA83.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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)-1,1-diethoxypropan-2-ylideneamino]thiourea
CID 6305857
[(E)-3-oxobutan-2-ylideneamino]thiourea
CID 12861991
1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325235
(1-chlorononan-4-ylideneamino)thiourea
CID 173180173
(3-methylbutan-2-ylideneamino)thiourea
CID 4209785
N-[(3E)-3-methoxyiminopentan-2-ylidene]hydroxylamine
CID 172986045
1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325233
[1-(4-hydroxyphenyl)butan-2-ylideneamino]thiourea
CID 4025688
1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea
CID 6811950
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
ethylbenzene;(propan-2-ylideneamino)thiourea
CID 174477199
[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea
CID 71339972

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea (CID 135484991) is [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea is CCC(=N/NC(N)=S)/C(C)=N\O.
What is the InChIKey of [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea?
The InChIKey is NBERQTINSJRNGR-BCFGLSERSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-3-5(4(2)10-11)8-9-6(7)12/h11H,3H2,1-2H3,(H3,7,9,12)/b8-5-,10-4-.
What are the key properties of [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea?
[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea has a molecular weight of 188.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea is sourced from PubChem (CID 135484991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).