carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate

C18H28N2O4S2 — CID 88806820

IUPACcarbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCC(Cc1ccc(OC)cc1)C(C)=O.NC(=O)S
InChIInChI=1S/C17H25NO3S.CH3NOS/c1-5-18(6-2)17(22)21-12-15(13(3)19)11-14-7-9-16(20-4)10-8-14;2-1(3)4/h7-10,15H,5-6,11-12H2,1-4H3;(H3,2,3,4)
InChIKeyPJNPWCVDNOZDNU-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.08
Rot. Bonds8

About carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate

carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate (PubChem CID 88806820) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate
PubChem CID88806820
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Namecarbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCC(Cc1ccc(OC)cc1)C(C)=O.NC(=O)S
InChIInChI=1S/C17H25NO3S.CH3NOS/c1-5-18(6-2)17(22)21-12-15(13(3)19)11-14-7-9-16(20-4)10-8-14;2-1(3)4/h7-10,15H,5-6,11-12H2,1-4H3;(H3,2,3,4)
InChIKeyPJNPWCVDNOZDNU-UHFFFAOYSA-N
XLogP3.08
TPSA81.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
CID 88805770
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
2-[(4-methoxyphenyl)methyl]butanediamide
CID 70065989
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate (CID 88806820) is carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate is CCN(CC)C(=S)OCC(Cc1ccc(OC)cc1)C(C)=O.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate?
The InChIKey is PJNPWCVDNOZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S.CH3NOS/c1-5-18(6-2)17(22)21-12-15(13(3)19)11-14-7-9-16(20-4)10-8-14;2-1(3)4/h7-10,15H,5-6,11-12H2,1-4H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate?
carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate has a molecular weight of 400.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 88806820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).