methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate

C10H11N3O4S — CID 6134787

IUPACmethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C10H11N3O4S/c1-16-10(15)13-12-9(18)11-8(14)5-4-7-3-2-6-17-7/h2-6H,1H3,(H,13,15)(H2,11,12,14,18)/b5-4+
InChIKeyQDSUZQHOQXXFNF-SNAWJCMRSA-N
MW269.28 g/mol
LogP0.55
Rot. Bonds2

About methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate

methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate (PubChem CID 6134787) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
PubChem CID6134787
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Namemethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)NC(=O)/C=C/c1ccco1
InChIInChI=1S/C10H11N3O4S/c1-16-10(15)13-12-9(18)11-8(14)5-4-7-3-2-6-17-7/h2-6H,1H3,(H,13,15)(H2,11,12,14,18)/b5-4+
InChIKeyQDSUZQHOQXXFNF-SNAWJCMRSA-N
XLogP0.55
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
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
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
(E)-3-(furan-2-yl)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 6233572
3-(furan-2-yl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4931796
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate?
The IUPAC name of methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate (CID 6134787) is methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate.
What is the SMILES notation for methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate?
The canonical SMILES for methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate is COC(=O)NNC(=S)NC(=O)/C=C/c1ccco1.
What is the InChIKey of methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate?
The InChIKey is QDSUZQHOQXXFNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-16-10(15)13-12-9(18)11-8(14)5-4-7-3-2-6-17-7/h2-6H,1H3,(H,13,15)(H2,11,12,14,18)/b5-4+.
What are the key properties of methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate?
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate has a molecular weight of 269.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate is sourced from PubChem (CID 6134787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).