1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea

C13H19N3OS — CID 5385463

IUPAC1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
SMILESCC(/C=C/c1ccco1)=N/NC(=S)NCC(C)C
InChIInChI=1S/C13H19N3OS/c1-10(2)9-14-13(18)16-15-11(3)6-7-12-5-4-8-17-12/h4-8,10H,9H2,1-3H3,(H2,14,16,18)/b7-6+,15-11-
InChIKeyRATZNDYRSWXWNM-XQPUDBDJSA-N
MW265.38 g/mol
LogP2.79
Rot. Bonds5

About 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea

1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea (PubChem CID 5385463) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
PubChem CID5385463
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
SMILESCC(/C=C/c1ccco1)=N/NC(=S)NCC(C)C
InChIInChI=1S/C13H19N3OS/c1-10(2)9-14-13(18)16-15-11(3)6-7-12-5-4-8-17-12/h4-8,10H,9H2,1-3H3,(H2,14,16,18)/b7-6+,15-11-
InChIKeyRATZNDYRSWXWNM-XQPUDBDJSA-N
XLogP2.79
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
CID 5385465
N-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]hydroxylamine
CID 6926110
4-(furan-2-yl)but-3-ene-2-thione
CID 170923429
N-[2-[2-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 129360095
2-chloro-N-[[(Z)-4-(furan-2-yl)but-3-en-2-ylidene]amino]benzamide
CID 129440525
1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
CID 5466074
2-(2-chlorophenoxy)-N-[4-(furan-2-yl)but-3-en-2-ylideneamino]acetamide
CID 3566595
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-2-(2-methoxyanilino)acetamide
CID 3998227
cis-(1R,2S)-N-[[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-2-phenylcyclopropane-1-carboxamide
CID 129440919
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]quinolin-2-amine
CID 3319597
O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
CID 102351235
(E)-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 75408048

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea (CID 5385463) is 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea is CC(/C=C/c1ccco1)=N/NC(=S)NCC(C)C.
What is the InChIKey of 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The InChIKey is RATZNDYRSWXWNM-XQPUDBDJSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10(2)9-14-13(18)16-15-11(3)6-7-12-5-4-8-17-12/h4-8,10H,9H2,1-3H3,(H2,14,16,18)/b7-6+,15-11-.
What are the key properties of 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 5385463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).