1-(furan-2-ylmethyl)-1-prop-2-enylthiourea

C9H12N2OS — CID 172640364

IUPAC1-(furan-2-ylmethyl)-1-prop-2-enylthiourea
SMILESC=CCN(Cc1ccco1)C(N)=S
InChIInChI=1S/C9H12N2OS/c1-2-5-11(9(10)13)7-8-4-3-6-12-8/h2-4,6H,1,5,7H2,(H2,10,13)
InChIKeyZXDXHQWHNNBISE-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.51
Rot. Bonds4

About 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea

1-(furan-2-ylmethyl)-1-prop-2-enylthiourea (PubChem CID 172640364) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-prop-2-enylthiourea
PubChem CID172640364
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name1-(furan-2-ylmethyl)-1-prop-2-enylthiourea
SMILESC=CCN(Cc1ccco1)C(N)=S
InChIInChI=1S/C9H12N2OS/c1-2-5-11(9(10)13)7-8-4-3-6-12-8/h2-4,6H,1,5,7H2,(H2,10,13)
InChIKeyZXDXHQWHNNBISE-UHFFFAOYSA-N
XLogP1.51
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-prop-2-enylacetamide
CID 50948449
N,1-bis(furan-2-ylmethyl)-N-prop-2-enylpiperidine-4-carboxamide
CID 50974230
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 4611642
2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(furan-2-ylmethyl)-N-prop-2-enylacetamide
CID 50969436
N-(furan-2-ylmethyl)-2-[(2-phenoxyacetyl)-prop-2-enylamino]-N-(2-phenylethyl)acetamide
CID 3906755
N-(furan-2-ylmethyl)-4-methyl-2-propan-2-yl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 50956140
N-(2-ethoxyphenyl)-N'-(furan-2-ylmethyl)-N'-prop-2-enylpropanediamide
CID 50967845
N-benzyl-N-(furan-2-ylmethyl)-2-[(2-phenylsulfanylacetyl)-prop-2-enylamino]acetamide
CID 3634552
N-(furan-2-ylmethyl)-N-prop-2-enylpropane-2-sulfonamide
CID 10490437
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenyl-N-prop-2-enylbenzamide
CID 3999043
1-ethyl-1-(furan-2-ylmethyl)-3-(2-methylpropyl)thiourea
CID 115580733
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-butoxy-N-prop-2-enylbenzamide
CID 5136606

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea (CID 172640364) is 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea is C=CCN(Cc1ccco1)C(N)=S.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea?
The InChIKey is ZXDXHQWHNNBISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-5-11(9(10)13)7-8-4-3-6-12-8/h2-4,6H,1,5,7H2,(H2,10,13).
What are the key properties of 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea?
1-(furan-2-ylmethyl)-1-prop-2-enylthiourea has a molecular weight of 196.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-prop-2-enylthiourea is sourced from PubChem (CID 172640364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).