1-tert-butyl-3-cyclopent-3-en-1-ylthiourea

C10H18N2S — CID 130645053

IUPAC1-tert-butyl-3-cyclopent-3-en-1-ylthiourea
SMILESCC(C)(C)NC(=S)NC1CC=CC1
InChIInChI=1S/C10H18N2S/c1-10(2,3)12-9(13)11-8-6-4-5-7-8/h4-5,8H,6-7H2,1-3H3,(H2,11,12,13)
InChIKeyKNEKVWOCBZJHLO-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.97
Rot. Bonds1

About 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea

1-tert-butyl-3-cyclopent-3-en-1-ylthiourea (PubChem CID 130645053) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-cyclopent-3-en-1-ylthiourea
PubChem CID130645053
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name1-tert-butyl-3-cyclopent-3-en-1-ylthiourea
SMILESCC(C)(C)NC(=S)NC1CC=CC1
InChIInChI=1S/C10H18N2S/c1-10(2,3)12-9(13)11-8-6-4-5-7-8/h4-5,8H,6-7H2,1-3H3,(H2,11,12,13)
InChIKeyKNEKVWOCBZJHLO-UHFFFAOYSA-N
XLogP1.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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CID 130669858
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1-tert-butyl-3-(cyclopropylmethyl)thiourea
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CID 116510121
N-methylcyclopent-3-en-1-amine
CID 21306607
(2R)-2-amino-N-cyclopent-3-en-1-ylpropanamide
CID 104863900
N-cyclopent-3-en-1-yl-3-(methylamino)cyclobutane-1-carboxamide
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1-tert-butyl-3-[2-(tert-butylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea?
The IUPAC name of 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea (CID 130645053) is 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea.
What is the SMILES notation for 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea?
The canonical SMILES for 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea is CC(C)(C)NC(=S)NC1CC=CC1.
What is the InChIKey of 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea?
The InChIKey is KNEKVWOCBZJHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-10(2,3)12-9(13)11-8-6-4-5-7-8/h4-5,8H,6-7H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea?
1-tert-butyl-3-cyclopent-3-en-1-ylthiourea has a molecular weight of 198.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclopent-3-en-1-ylthiourea is sourced from PubChem (CID 130645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).