1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea

C11H24N2S — CID 17265887

IUPAC1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)C(C)(C)C
InChIInChI=1S/C11H24N2S/c1-6-7-8-12-10(14)13-9(2)11(3,4)5/h9H,6-8H2,1-5H3,(H2,12,13,14)
InChIKeyGFDMVWIWKHHHNU-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.69
Rot. Bonds4

About 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea

1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea (PubChem CID 17265887) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea
PubChem CID17265887
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)C(C)(C)C
InChIInChI=1S/C11H24N2S/c1-6-7-8-12-10(14)13-9(2)11(3,4)5/h9H,6-8H2,1-5H3,(H2,12,13,14)
InChIKeyGFDMVWIWKHHHNU-UHFFFAOYSA-N
XLogP2.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Dibutylthiourea
CID 2723622
N-tert-Butyl-N'-propan-2-ylthiourea
CID 12750667
Pinakolylsulfoharnstoff
CID 19844465
N,N'-Di-sec-butylthiourea
CID 5366322
1-tert-butyl-3-[(2R)-3,3-dimethylbutan-2-yl]thiourea
CID 168352965
3-(2-Fluoroethyl)-1-(3-methylbutan-2-yl)thiourea
CID 165523338
1-Cyclopropyl-3-(2-methylbutyl)thiourea
CID 16460911
1,3-Bis(3-methylbutyl)thiourea
CID 3777651
1-Butyl-3-propylthiourea
CID 12725926
1-s-Butyl-3-t-butylthiourea
CID 12906296
1,3-Bis(2,2-dimethylpropyl)thiourea
CID 13946882
N-Butyl-N'-propan-2-ylthiourea
CID 15720734

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea?
The IUPAC name of 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea (CID 17265887) is 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea?
The canonical SMILES for 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea is CCCCNC(=S)NC(C)C(C)(C)C.
What is the InChIKey of 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea?
The InChIKey is GFDMVWIWKHHHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-6-7-8-12-10(14)13-9(2)11(3,4)5/h9H,6-8H2,1-5H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea?
1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea has a molecular weight of 216.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,3-dimethylbutan-2-yl)thiourea is sourced from PubChem (CID 17265887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).