propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate

C15H20N4O5S — CID 21483073

IUPACpropan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(NC(=O)OC(C)C)ccc1NC(C)=O
InChIInChI=1S/C15H20N4O5S/c1-8(2)24-15(22)17-10-5-6-11(16-9(3)20)12(7-10)18-13(25)19-14(21)23-4/h5-8H,1-4H3,(H,16,20)(H,17,22)(H2,18,19,21,25)
InChIKeyURRPZNCNWZZBLQ-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.65
Rot. Bonds4

About propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate

propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate (PubChem CID 21483073) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
PubChem CID21483073
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Namepropan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(NC(=O)OC(C)C)ccc1NC(C)=O
InChIInChI=1S/C15H20N4O5S/c1-8(2)24-15(22)17-10-5-6-11(16-9(3)20)12(7-10)18-13(25)19-14(21)23-4/h5-8H,1-4H3,(H,16,20)(H,17,22)(H2,18,19,21,25)
InChIKeyURRPZNCNWZZBLQ-UHFFFAOYSA-N
XLogP2.65
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[3-acetamido-4-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
CID 21483003
propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate
CID 21482981
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
propan-2-yl N-[3-methyl-5-(propan-2-yloxycarbonylamino)phenyl]carbamate
CID 137476904
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate
CID 21438522
N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
CID 71732423
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
CID 139740995
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate (CID 21483073) is propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate is COC(=O)NC(=S)Nc1cc(NC(=O)OC(C)C)ccc1NC(C)=O.
What is the InChIKey of propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate?
The InChIKey is URRPZNCNWZZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-8(2)24-15(22)17-10-5-6-11(16-9(3)20)12(7-10)18-13(25)19-14(21)23-4/h5-8H,1-4H3,(H,16,20)(H,17,22)(H2,18,19,21,25).
What are the key properties of propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate?
propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate has a molecular weight of 368.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate is sourced from PubChem (CID 21483073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).