O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate

C11H13NO3S — CID 102351235

IUPACO-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
SMILESCC(C)OC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C11H13NO3S/c1-8(2)15-11(16)12-10(13)6-5-9-4-3-7-14-9/h3-8H,1-2H3,(H,12,13,16)/b6-5+
InChIKeyIPMVYPOUPUUFCZ-AATRIKPKSA-N
MW239.30 g/mol
LogP2.12
Rot. Bonds3

About O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate

O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate (PubChem CID 102351235) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
PubChem CID102351235
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC NameO-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
SMILESCC(C)OC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C11H13NO3S/c1-8(2)15-11(16)12-10(13)6-5-9-4-3-7-14-9/h3-8H,1-2H3,(H,12,13,16)/b6-5+
InChIKeyIPMVYPOUPUUFCZ-AATRIKPKSA-N
XLogP2.12
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate 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

methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
CID 2830723
propan-2-yl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 46637717
(E)-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 75408048
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 7072055
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777
tert-butyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 4876281
tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 2543493
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 6233572

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate?
The IUPAC name of O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate (CID 102351235) is O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate.
What is the SMILES notation for O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate?
The canonical SMILES for O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate is CC(C)OC(=S)NC(=O)/C=C/c1ccco1.
What is the InChIKey of O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate?
The InChIKey is IPMVYPOUPUUFCZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(2)15-11(16)12-10(13)6-5-9-4-3-7-14-9/h3-8H,1-2H3,(H,12,13,16)/b6-5+.
What are the key properties of O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate?
O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate has a molecular weight of 239.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate is sourced from PubChem (CID 102351235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).