1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

C27H37F3N6OS — CID 87621893

IUPAC1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=S)NCCN(CCN2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H37F3N6OS/c1-3-35(4-2)24-13-11-22(12-14-24)32-25(38)31-15-18-36(20-19-34-16-5-6-17-34)26(37)33-23-9-7-21(8-10-23)27(28,29)30/h7-14H,3-6,15-20H2,1-2H3,(H,33,37)(H2,31,32,38)
InChIKeyWUIMGNZEXDWALC-UHFFFAOYSA-N
MW550.70 g/mol
LogP5.47
Rot. Bonds11

About 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 87621893) has the molecular formula C27H37F3N6OS and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID87621893
Molecular FormulaC27H37F3N6OS
Molecular Weight550.70 g/mol
Exact Mass550.27
IUPAC Name1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=S)NCCN(CCN2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H37F3N6OS/c1-3-35(4-2)24-13-11-22(12-14-24)32-25(38)31-15-18-36(20-19-34-16-5-6-17-34)26(37)33-23-9-7-21(8-10-23)27(28,29)30/h7-14H,3-6,15-20H2,1-2H3,(H,33,37)(H2,31,32,38)
InChIKeyWUIMGNZEXDWALC-UHFFFAOYSA-N
XLogP5.47
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87623426
1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 11684918
3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 11519118
2-[(4-methoxyphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]ethylcarbamic acid
CID 141120609
2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
CID 141120602
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate
CID 68920139
3-[acetyl(2-morpholin-4-ylethyl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113117766
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 87621893) is 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is CCN(CC)c1ccc(NC(=S)NCCN(CCN2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WUIMGNZEXDWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6OS/c1-3-35(4-2)24-13-11-22(12-14-24)32-25(38)31-15-18-36(20-19-34-16-5-6-17-34)26(37)33-23-9-7-21(8-10-23)27(28,29)30/h7-14H,3-6,15-20H2,1-2H3,(H,33,37)(H2,31,32,38).
What are the key properties of 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 550.70 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87621893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).