tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate

C16H19ClN4O3S — CID 156635918

IUPACtert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(N)c(=O)[nH]c(=S)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(23)19-12-11(18)13(22)20-14(25)21(12)8-9-4-6-10(17)7-5-9/h4-7H,8,18H2,1-3H3,(H,19,23)(H,20,22,25)
InChIKeyQZESUFXPBOJRMB-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate

tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate (PubChem CID 156635918) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate
PubChem CID156635918
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Nametert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(N)c(=O)[nH]c(=S)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(23)19-12-11(18)13(22)20-14(25)21(12)8-9-4-6-10(17)7-5-9/h4-7H,8,18H2,1-3H3,(H,19,23)(H,20,22,25)
InChIKeyQZESUFXPBOJRMB-UHFFFAOYSA-N
XLogP3.54
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(5-fluoro-6-sulfanylidene-1H-pyridin-2-yl)carbamate
CID 172716327
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(2R,3S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67076947
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[2-[2-(3,4-dichlorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]carbamate
CID 23334368
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 103995303
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate (CID 156635918) is tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1c(N)c(=O)[nH]c(=S)n1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate?
The InChIKey is QZESUFXPBOJRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(23)19-12-11(18)13(22)20-14(25)21(12)8-9-4-6-10(17)7-5-9/h4-7H,8,18H2,1-3H3,(H,19,23)(H,20,22,25).
What are the key properties of tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate?
tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate has a molecular weight of 382.87 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-3-[(4-chlorophenyl)methyl]-6-oxo-2-sulfanylidenepyrimidin-4-yl]carbamate is sourced from PubChem (CID 156635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).