carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate

C17H27FN2O2S2 — CID 88834401

IUPACcarbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate
SMILESCCC(C)N(C(=S)OCc1ccc(F)cc1)C(C)CC.NC(=O)S
InChIInChI=1S/C16H24FNOS.CH3NOS/c1-5-12(3)18(13(4)6-2)16(20)19-11-14-7-9-15(17)10-8-14;2-1(3)4/h7-10,12-13H,5-6,11H2,1-4H3;(H3,2,3,4)
InChIKeyMUKGFVXOZZKSQX-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.52
Rot. Bonds6

About carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate

carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate (PubChem CID 88834401) has the molecular formula C17H27FN2O2S2 and a molecular weight of 374.55 g/mol. Its IUPAC name is carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate
PubChem CID88834401
Molecular FormulaC17H27FN2O2S2
Molecular Weight374.55 g/mol
Exact Mass374.15
IUPAC Namecarbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate
SMILESCCC(C)N(C(=S)OCc1ccc(F)cc1)C(C)CC.NC(=O)S
InChIInChI=1S/C16H24FNOS.CH3NOS/c1-5-12(3)18(13(4)6-2)16(20)19-11-14-7-9-15(17)10-8-14;2-1(3)4/h7-10,12-13H,5-6,11H2,1-4H3;(H3,2,3,4)
InChIKeyMUKGFVXOZZKSQX-UHFFFAOYSA-N
XLogP4.52
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl acetate
CID 14793785
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
[4-(4-fluorophenoxy)phenyl]methyl N,N-bis(1-sulfanylethyl)carbamate
CID 88744731
(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
CID 112510164
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
CID 88619040
(2R,3R)-3-(ethylamino)-3-[(4-fluorophenyl)methoxy]-2-methylpropanamide
CID 164740916
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 8942230
(4-fluorophenyl)methyl N-aminocarbamate
CID 131187793
O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
CID 88694362

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate?
The IUPAC name of carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate (CID 88834401) is carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate is CCC(C)N(C(=S)OCc1ccc(F)cc1)C(C)CC.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate?
The InChIKey is MUKGFVXOZZKSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS.CH3NOS/c1-5-12(3)18(13(4)6-2)16(20)19-11-14-7-9-15(17)10-8-14;2-1(3)4/h7-10,12-13H,5-6,11H2,1-4H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate?
carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate has a molecular weight of 374.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[(4-fluorophenyl)methyl] N,N-di(butan-2-yl)carbamothioate is sourced from PubChem (CID 88834401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).