1-tert-butyl-3-pent-4-ynylurea

C10H18N2O — CID 103753240

IUPAC1-tert-butyl-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C10H18N2O/c1-5-6-7-8-11-9(13)12-10(2,3)4/h1H,6-8H2,2-4H3,(H2,11,12,13)
InChIKeyWMJMDXNKOSVAOP-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.50
Rot. Bonds3

About 1-tert-butyl-3-pent-4-ynylurea

1-tert-butyl-3-pent-4-ynylurea (PubChem CID 103753240) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-tert-butyl-3-pent-4-ynylurea.

Molecular Properties

Compound Name1-tert-butyl-3-pent-4-ynylurea
PubChem CID103753240
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-tert-butyl-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C10H18N2O/c1-5-6-7-8-11-9(13)12-10(2,3)4/h1H,6-8H2,2-4H3,(H2,11,12,13)
InChIKeyWMJMDXNKOSVAOP-UHFFFAOYSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
1-butyl-3-pent-4-ynylurea
CID 103708294
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
2-bromo-2-methyl-N-pent-4-ynylpropanamide
CID 106220855
1-hex-5-ynyl-3-methylurea
CID 103757181
1-tert-butyl-3-hexylurea
CID 115571487
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
CID 100690270
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-pent-4-ynylurea?
The IUPAC name of 1-tert-butyl-3-pent-4-ynylurea (CID 103753240) is 1-tert-butyl-3-pent-4-ynylurea.
What is the SMILES notation for 1-tert-butyl-3-pent-4-ynylurea?
The canonical SMILES for 1-tert-butyl-3-pent-4-ynylurea is C#CCCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-pent-4-ynylurea?
The InChIKey is WMJMDXNKOSVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-5-6-7-8-11-9(13)12-10(2,3)4/h1H,6-8H2,2-4H3,(H2,11,12,13).
What are the key properties of 1-tert-butyl-3-pent-4-ynylurea?
1-tert-butyl-3-pent-4-ynylurea has a molecular weight of 182.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-pent-4-ynylurea is sourced from PubChem (CID 103753240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).