1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

C13H24N2OS — CID 97320699

IUPAC1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESC=C(C)CN(CC)C(=O)NC[C@@]1(C)CCCS1
InChIInChI=1S/C13H24N2OS/c1-5-15(9-11(2)3)12(16)14-10-13(4)7-6-8-17-13/h2,5-10H2,1,3-4H3,(H,14,16)/t13-/m1/s1
InChIKeyGMWOEPNQTFFBBI-CYBMUJFWSA-N
MW256.41 g/mol
LogP2.88
Rot. Bonds5

About 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97320699) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97320699
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESC=C(C)CN(CC)C(=O)NC[C@@]1(C)CCCS1
InChIInChI=1S/C13H24N2OS/c1-5-15(9-11(2)3)12(16)14-10-13(4)7-6-8-17-13/h2,5-10H2,1,3-4H3,(H,14,16)/t13-/m1/s1
InChIKeyGMWOEPNQTFFBBI-CYBMUJFWSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97320698
1-ethyl-3-[(1-methoxycyclobutyl)methyl]-1-(2-methylprop-2-enyl)urea
CID 122136539
N,N-diethyl-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80528101
2-[cyclopropyl-[(2-methylthiolan-2-yl)methylcarbamoyl]amino]acetic acid
CID 80743539
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
N-[(2-methylthiolan-2-yl)methyl]cyclopropanecarboxamide
CID 80528490
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid
CID 80743642
N-[(2-methylthiolan-2-yl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107032910
1,1-diethyl-3-[(1-methylcyclopentyl)methyl]urea
CID 115618855

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (CID 97320699) is 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is C=C(C)CN(CC)C(=O)NC[C@@]1(C)CCCS1.
What is the InChIKey of 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is GMWOEPNQTFFBBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-5-15(9-11(2)3)12(16)14-10-13(4)7-6-8-17-13/h2,5-10H2,1,3-4H3,(H,14,16)/t13-/m1/s1.
What are the key properties of 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 256.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).