O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate

C15H22N2O2S2 — CID 118643367

IUPACO-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate
SMILESCCCOC(=S)Nc1ccc(C)c(NC(=S)OCCC)c1
InChIInChI=1S/C15H22N2O2S2/c1-4-8-18-14(20)16-12-7-6-11(3)13(10-12)17-15(21)19-9-5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,20)(H,17,21)
InChIKeyVDZUTLQYBMEBSF-UHFFFAOYSA-N
MW326.49 g/mol
LogP4.24
Rot. Bonds6

About O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate

O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate (PubChem CID 118643367) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate.

Molecular Properties

Compound NameO-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate
PubChem CID118643367
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC NameO-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate
SMILESCCCOC(=S)Nc1ccc(C)c(NC(=S)OCCC)c1
InChIInChI=1S/C15H22N2O2S2/c1-4-8-18-14(20)16-12-7-6-11(3)13(10-12)17-15(21)19-9-5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,20)(H,17,21)
InChIKeyVDZUTLQYBMEBSF-UHFFFAOYSA-N
XLogP4.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744
N-(5-acetamido-2-methylphenyl)-2-ethoxyacetamide
CID 61216429
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
O-ethyl N-pyridin-4-ylcarbamothioate
CID 14528943
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169356345
propyl N-[2-methyl-5-(methylcarbamoyl)phenyl]carbamate
CID 112738727
N-[3-(4-aminobutanoylamino)-4-methylphenyl]pentanamide
CID 39193331
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509

Frequently Asked Questions

What is the IUPAC name of O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate?
The IUPAC name of O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate (CID 118643367) is O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate.
What is the SMILES notation for O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate?
The canonical SMILES for O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate is CCCOC(=S)Nc1ccc(C)c(NC(=S)OCCC)c1.
What is the InChIKey of O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate?
The InChIKey is VDZUTLQYBMEBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-4-8-18-14(20)16-12-7-6-11(3)13(10-12)17-15(21)19-9-5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,20)(H,17,21).
What are the key properties of O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate?
O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate has a molecular weight of 326.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate is sourced from PubChem (CID 118643367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).