3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea

C29H25F6N2PS — CID 118687811

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea
SMILESC[C@@H](C1=C(P(c2ccccc2)c2ccccc2)CC=C1)N(C)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F6N2PS/c1-19(37(2)27(39)36-22-17-20(28(30,31)32)16-21(18-22)29(33,34)35)25-14-9-15-26(25)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-14,16-19H,15H2,1-2H3,(H,36,39)/t19-/m0/s1
InChIKeyVJJHFCZZLGFHQM-IBGZPJMESA-N
MW578.56 g/mol
LogP8.09
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea (PubChem CID 118687811) has the molecular formula C29H25F6N2PS and a molecular weight of 578.56 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea
PubChem CID118687811
Molecular FormulaC29H25F6N2PS
Molecular Weight578.56 g/mol
Exact Mass578.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea
SMILESC[C@@H](C1=C(P(c2ccccc2)c2ccccc2)CC=C1)N(C)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F6N2PS/c1-19(37(2)27(39)36-22-17-20(28(30,31)32)16-21(18-22)29(33,34)35)25-14-9-15-26(25)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-14,16-19H,15H2,1-2H3,(H,36,39)/t19-/m0/s1
InChIKeyVJJHFCZZLGFHQM-IBGZPJMESA-N
XLogP8.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea (CID 118687811) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea is C[C@@H](C1=C(P(c2ccccc2)c2ccccc2)CC=C1)N(C)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea?
The InChIKey is VJJHFCZZLGFHQM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25F6N2PS/c1-19(37(2)27(39)36-22-17-20(28(30,31)32)16-21(18-22)29(33,34)35)25-14-9-15-26(25)38(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-14,16-19H,15H2,1-2H3,(H,36,39)/t19-/m0/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea has a molecular weight of 578.56 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-1-methylthiourea is sourced from PubChem (CID 118687811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).