1-ethyl-1-(4-methylpent-2-enyl)thiourea

C9H18N2S — CID 165175592

IUPAC1-ethyl-1-(4-methylpent-2-enyl)thiourea
SMILESCCN(CC=CC(C)C)C(N)=S
InChIInChI=1S/C9H18N2S/c1-4-11(9(10)12)7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,10,12)
InChIKeyQYTBXQKMJYVWSM-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.76
Rot. Bonds4

About 1-ethyl-1-(4-methylpent-2-enyl)thiourea

1-ethyl-1-(4-methylpent-2-enyl)thiourea (PubChem CID 165175592) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-ethyl-1-(4-methylpent-2-enyl)thiourea.

Molecular Properties

Compound Name1-ethyl-1-(4-methylpent-2-enyl)thiourea
PubChem CID165175592
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-ethyl-1-(4-methylpent-2-enyl)thiourea
SMILESCCN(CC=CC(C)C)C(N)=S
InChIInChI=1S/C9H18N2S/c1-4-11(9(10)12)7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,10,12)
InChIKeyQYTBXQKMJYVWSM-UHFFFAOYSA-N
XLogP1.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

3,6-dihydro-2H-pyridine-1-carbothioamide
CID 5110820
1-Ethyl-1-hex-2-enylthiourea
CID 165175591
1-Methyl-1-pent-2-enylthiourea
CID 165175596
4-Methylpent-2-enylthiourea
CID 165175600
N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 127012113
N,3,5-trimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130668461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(4-methylpent-2-enyl)thiourea?
The IUPAC name of 1-ethyl-1-(4-methylpent-2-enyl)thiourea (CID 165175592) is 1-ethyl-1-(4-methylpent-2-enyl)thiourea.
What is the SMILES notation for 1-ethyl-1-(4-methylpent-2-enyl)thiourea?
The canonical SMILES for 1-ethyl-1-(4-methylpent-2-enyl)thiourea is CCN(CC=CC(C)C)C(N)=S.
What is the InChIKey of 1-ethyl-1-(4-methylpent-2-enyl)thiourea?
The InChIKey is QYTBXQKMJYVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-4-11(9(10)12)7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,10,12).
What are the key properties of 1-ethyl-1-(4-methylpent-2-enyl)thiourea?
1-ethyl-1-(4-methylpent-2-enyl)thiourea has a molecular weight of 186.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(4-methylpent-2-enyl)thiourea is sourced from PubChem (CID 165175592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).