1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

C15H19ClF3N3S — CID 54540300

IUPAC1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESCCCCCCC(N)=NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H19ClF3N3S/c1-2-3-4-5-6-13(20)22-14(23)21-12-9-10(15(17,18)19)7-8-11(12)16/h7-9H,2-6H2,1H3,(H3,20,21,22,23)
InChIKeyZCRSTMUQCLMHMI-UHFFFAOYSA-N
MW365.85 g/mol
LogP5.38
Rot. Bonds6

About 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 54540300) has the molecular formula C15H19ClF3N3S and a molecular weight of 365.85 g/mol. Its IUPAC name is 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID54540300
Molecular FormulaC15H19ClF3N3S
Molecular Weight365.85 g/mol
Exact Mass365.09
IUPAC Name1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESCCCCCCC(N)=NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H19ClF3N3S/c1-2-3-4-5-6-13(20)22-14(23)21-12-9-10(15(17,18)19)7-8-11(12)16/h7-9H,2-6H2,1H3,(H3,20,21,22,23)
InChIKeyZCRSTMUQCLMHMI-UHFFFAOYSA-N
XLogP5.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.85
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 62379619
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea
CID 54337083
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
3-[acetyl(butyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113115861
2-[butyl(methyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 109006150
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 4841868
1-N-butyl-1-N'-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971123
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 54540300) is 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is CCCCCCC(N)=NC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZCRSTMUQCLMHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3S/c1-2-3-4-5-6-13(20)22-14(23)21-12-9-10(15(17,18)19)7-8-11(12)16/h7-9H,2-6H2,1H3,(H3,20,21,22,23).
What are the key properties of 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 365.85 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoheptylidene)-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 54540300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).