1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea

C12H20N2OS — CID 17277646

IUPAC1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
SMILESCC(NC(=S)NCc1ccco1)C(C)(C)C
InChIInChI=1S/C12H20N2OS/c1-9(12(2,3)4)14-11(16)13-8-10-6-5-7-15-10/h5-7,9H,8H2,1-4H3,(H2,13,14,16)
InChIKeyYUGSJSWVRAQQTG-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.68
Rot. Bonds3

About 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea

1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 17277646) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
PubChem CID17277646
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
SMILESCC(NC(=S)NCc1ccco1)C(C)(C)C
InChIInChI=1S/C12H20N2OS/c1-9(12(2,3)4)14-11(16)13-8-10-6-5-7-15-10/h5-7,9H,8H2,1-4H3,(H2,13,14,16)
InChIKeyYUGSJSWVRAQQTG-UHFFFAOYSA-N
XLogP2.68
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 7944842
N-(furan-2-ylmethyl)-2,2-dimethylpropanethioamide
CID 58911707
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 27511459
1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 19469291
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea (CID 17277646) is 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea is CC(NC(=S)NCc1ccco1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is YUGSJSWVRAQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(12(2,3)4)14-11(16)13-8-10-6-5-7-15-10/h5-7,9H,8H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea?
1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 240.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 17277646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).