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

C27H39F3N6OS — CID 87623426

IUPAC1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)CCN(CCNC(=S)Nc1ccc(N(CC)CC)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H39F3N6OS/c1-5-34(6-2)19-20-36(26(37)33-23-11-9-21(10-12-23)27(28,29)30)18-17-31-25(38)32-22-13-15-24(16-14-22)35(7-3)8-4/h9-16H,5-8,17-20H2,1-4H3,(H,33,37)(H2,31,32,38)
InChIKeyVGROAEFWLDQIIN-UHFFFAOYSA-N
MW552.71 g/mol
LogP5.71
Rot. Bonds13

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

1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 87623426) has the molecular formula C27H39F3N6OS and a molecular weight of 552.71 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID87623426
Molecular FormulaC27H39F3N6OS
Molecular Weight552.71 g/mol
Exact Mass552.29
IUPAC Name1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)CCN(CCNC(=S)Nc1ccc(N(CC)CC)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H39F3N6OS/c1-5-34(6-2)19-20-36(26(37)33-23-11-9-21(10-12-23)27(28,29)30)18-17-31-25(38)32-22-13-15-24(16-14-22)35(7-3)8-4/h9-16H,5-8,17-20H2,1-4H3,(H,33,37)(H2,31,32,38)
InChIKeyVGROAEFWLDQIIN-UHFFFAOYSA-N
XLogP5.71
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 55.71
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-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87621893
2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
CID 141120602
tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate
CID 68920139
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11577325
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
CID 108866020
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
CID 108522216
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 87623426) is 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is CCN(CC)CCN(CCNC(=S)Nc1ccc(N(CC)CC)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VGROAEFWLDQIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N6OS/c1-5-34(6-2)19-20-36(26(37)33-23-11-9-21(10-12-23)27(28,29)30)18-17-31-25(38)32-22-13-15-24(16-14-22)35(7-3)8-4/h9-16H,5-8,17-20H2,1-4H3,(H,33,37)(H2,31,32,38).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 552.71 g/mol, XLogP of 5.71, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87623426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).