1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea

C8H13N3OS — CID 61480392

IUPAC1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NN)o1
InChIInChI=1S/C8H13N3OS/c1-5-3-4-7(12-5)6(2)10-8(13)11-9/h3-4,6H,9H2,1-2H3,(H2,10,11,13)
InChIKeyBXMIQWWFDGIIKD-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.99
Rot. Bonds2

About 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea

1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea (PubChem CID 61480392) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea
PubChem CID61480392
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NN)o1
InChIInChI=1S/C8H13N3OS/c1-5-3-4-7(12-5)6(2)10-8(13)11-9/h3-4,6H,9H2,1-2H3,(H2,10,11,13)
InChIKeyBXMIQWWFDGIIKD-UHFFFAOYSA-N
XLogP0.99
TPSA63.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

2-carbamothioyl-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]butanamide
CID 113270559
ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate
CID 60660991
(2R)-2-amino-3,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]butanamide
CID 103928680
2,2,2-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 62491445
2-hydroxy-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 104936607
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-enamide
CID 43697663
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propanoic acid
CID 54958457
3-chloro-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 43697661
2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 76993202
4,5-dimethyl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]thiophene-2-carboxamide
CID 51922993
2-[1-(5-methylfuran-2-yl)ethylamino]oxyacetamide
CID 112672888
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]acetic acid
CID 61479193

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea?
The IUPAC name of 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea (CID 61480392) is 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea is Cc1ccc(C(C)NC(=S)NN)o1.
What is the InChIKey of 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea?
The InChIKey is BXMIQWWFDGIIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5-3-4-7(12-5)6(2)10-8(13)11-9/h3-4,6H,9H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea?
1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea has a molecular weight of 199.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(5-methylfuran-2-yl)ethyl]thiourea is sourced from PubChem (CID 61480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).