[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea

C12H18N4S — CID 168534267

IUPAC[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
SMILESCC(c1ccc(C=NNC(N)=S)cc1)N(C)C
InChIInChI=1S/C12H18N4S/c1-9(16(2)3)11-6-4-10(5-7-11)8-14-15-12(13)17/h4-9H,1-3H3,(H3,13,15,17)
InChIKeyPAJISKYQIWKPAX-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.48
Rot. Bonds4

About [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea

[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea (PubChem CID 168534267) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
PubChem CID168534267
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
SMILESCC(c1ccc(C=NNC(N)=S)cc1)N(C)C
InChIInChI=1S/C12H18N4S/c1-9(16(2)3)11-6-4-10(5-7-11)8-14-15-12(13)17/h4-9H,1-3H3,(H3,13,15,17)
InChIKeyPAJISKYQIWKPAX-UHFFFAOYSA-N
XLogP1.48
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
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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Related Compounds

[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
CID 168536270
[[3-[1-(dimethylamino)ethyl]phenyl]methylideneamino]urea
CID 168531880
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea
CID 168534598
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279

Frequently Asked Questions

What is the IUPAC name of [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea (CID 168534267) is [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea is CC(c1ccc(C=NNC(N)=S)cc1)N(C)C.
What is the InChIKey of [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea?
The InChIKey is PAJISKYQIWKPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9(16(2)3)11-6-4-10(5-7-11)8-14-15-12(13)17/h4-9H,1-3H3,(H3,13,15,17).
What are the key properties of [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea?
[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea has a molecular weight of 250.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).