1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea

C21H21F3N4OS — CID 162576341

IUPAC1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1(C2(NC(=S)Nc3ccccc3)CC2)CC1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)14-6-8-16(9-7-14)25-17(29)27-19(10-11-19)20(12-13-20)28-18(30)26-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyHKTKKWAIAZPIQW-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.88
Rot. Bonds5

About 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 162576341) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID162576341
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1(C2(NC(=S)Nc3ccccc3)CC2)CC1
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)14-6-8-16(9-7-14)25-17(29)27-19(10-11-19)20(12-13-20)28-18(30)26-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyHKTKKWAIAZPIQW-UHFFFAOYSA-N
XLogP4.88
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
1-[1-(furan-2-yl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100769202
1-(3-methylpyrrolidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107423119
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(4-tert-butylphenyl)-3-(1-phenylcyclopropyl)urea
CID 113215100
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-ethenyl-3-[4-(trifluoromethyl)phenyl]urea
CID 108909328
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 162576341) is 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC1(C2(NC(=S)Nc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HKTKKWAIAZPIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c22-21(23,24)14-6-8-16(9-7-14)25-17(29)27-19(10-11-19)20(12-13-20)28-18(30)26-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 434.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(phenylcarbamothioylamino)cyclopropyl]cyclopropyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162576341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).