[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea

C14H22N4S — CID 168534598

IUPAC[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea
SMILESCCCCN(C)Cc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C14H22N4S/c1-3-4-9-18(2)11-13-7-5-12(6-8-13)10-16-17-14(15)19/h5-8,10H,3-4,9,11H2,1-2H3,(H3,15,17,19)
InChIKeyHMZIPZBPWHZMGF-UHFFFAOYSA-N
MW278.43 g/mol
LogP2.09
Rot. Bonds7

About [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea

[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea (PubChem CID 168534598) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea
PubChem CID168534598
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea
SMILESCCCCN(C)Cc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C14H22N4S/c1-3-4-9-18(2)11-13-7-5-12(6-8-13)10-16-17-14(15)19/h5-8,10H,3-4,9,11H2,1-2H3,(H3,15,17,19)
InChIKeyHMZIPZBPWHZMGF-UHFFFAOYSA-N
XLogP2.09
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.09
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

[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
CID 6902327
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532139
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
CID 168534267
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556

Frequently Asked Questions

What is the IUPAC name of [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea (CID 168534598) is [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea is CCCCN(C)Cc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea?
The InChIKey is HMZIPZBPWHZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-3-4-9-18(2)11-13-7-5-12(6-8-13)10-16-17-14(15)19/h5-8,10H,3-4,9,11H2,1-2H3,(H3,15,17,19).
What are the key properties of [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea?
[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea has a molecular weight of 278.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).