O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate

C24H23F18NOS — CID 102256702

IUPACO-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate
SMILESCC(Cc1ccccc1)OC(=S)N(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23F18NOS/c1-14(13-15-7-3-2-4-8-15)44-16(45)43(11-5-9-17(25,26)19(29,30)21(33,34)23(37,38)39)12-6-10-18(27,28)20(31,32)22(35,36)24(40,41)42/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyKNECPJYAXRXTGQ-UHFFFAOYSA-N
MW715.48 g/mol
LogP9.72
Rot. Bonds15

About O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate

O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate (PubChem CID 102256702) has the molecular formula C24H23F18NOS and a molecular weight of 715.48 g/mol. Its IUPAC name is O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate.

Molecular Properties

Compound NameO-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate
PubChem CID102256702
Molecular FormulaC24H23F18NOS
Molecular Weight715.48 g/mol
Exact Mass715.12
IUPAC NameO-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate
SMILESCC(Cc1ccccc1)OC(=S)N(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23F18NOS/c1-14(13-15-7-3-2-4-8-15)44-16(45)43(11-5-9-17(25,26)19(29,30)21(33,34)23(37,38)39)12-6-10-18(27,28)20(31,32)22(35,36)24(40,41)42/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyKNECPJYAXRXTGQ-UHFFFAOYSA-N
XLogP9.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.48
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
CID 162538587
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CID 10653679
N,N-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)carbamothioyl chloride
CID 102384011
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232950
N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
CID 11815681
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol
CID 15416142
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluoro-1-phenyldodecan-4-ol
CID 162347931
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate
CID 101159211
(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
CID 101159209

Frequently Asked Questions

What is the IUPAC name of O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate?
The IUPAC name of O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate (CID 102256702) is O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate.
What is the SMILES notation for O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate?
The canonical SMILES for O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate is CC(Cc1ccccc1)OC(=S)N(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate?
The InChIKey is KNECPJYAXRXTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F18NOS/c1-14(13-15-7-3-2-4-8-15)44-16(45)43(11-5-9-17(25,26)19(29,30)21(33,34)23(37,38)39)12-6-10-18(27,28)20(31,32)22(35,36)24(40,41)42/h2-4,7-8,14H,5-6,9-13H2,1H3.
What are the key properties of O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate?
O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate has a molecular weight of 715.48 g/mol, XLogP of 9.72, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-phenylpropan-2-yl) N,N-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)carbamothioate is sourced from PubChem (CID 102256702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).