[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea

C17H17F3N4S — CID 123648541

IUPAC[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea
SMILESNC(=S)NC/C(N)=N/Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N4S/c18-17(19,20)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-23-15(21)10-24-16(22)25/h1-8H,9-10H2,(H2,21,23)(H3,22,24,25)
InChIKeyWFXAGLPQCRKGJT-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.06
Rot. Bonds5

About [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea

[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea (PubChem CID 123648541) has the molecular formula C17H17F3N4S and a molecular weight of 366.41 g/mol. Its IUPAC name is [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea.

Molecular Properties

Compound Name[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea
PubChem CID123648541
Molecular FormulaC17H17F3N4S
Molecular Weight366.41 g/mol
Exact Mass366.11
IUPAC Name[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea
SMILESNC(=S)NC/C(N)=N/Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N4S/c18-17(19,20)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-23-15(21)10-24-16(22)25/h1-8H,9-10H2,(H2,21,23)(H3,22,24,25)
InChIKeyWFXAGLPQCRKGJT-UHFFFAOYSA-N
XLogP3.06
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide
CID 63174113
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
N-(2-amino-2-sulfanylideneethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114372
5-[4-(trifluoromethyl)phenyl]furan-2-carbothioamide
CID 94280906
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722385
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421289
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 22500411
N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777548

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea?
The IUPAC name of [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea (CID 123648541) is [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea.
What is the SMILES notation for [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea?
The canonical SMILES for [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea is NC(=S)NC/C(N)=N/Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea?
The InChIKey is WFXAGLPQCRKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4S/c18-17(19,20)14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-23-15(21)10-24-16(22)25/h1-8H,9-10H2,(H2,21,23)(H3,22,24,25).
What are the key properties of [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea?
[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea has a molecular weight of 366.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea is sourced from PubChem (CID 123648541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).