1-butyl-3-(2-methylprop-2-enyl)thiourea

C9H18N2S — CID 15113018

IUPAC1-butyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NCCCC
InChIInChI=1S/C9H18N2S/c1-4-5-6-10-9(12)11-7-8(2)3/h2,4-7H2,1,3H3,(H2,10,11,12)
InChIKeyDKUPQEXKNRMSJU-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.83
Rot. Bonds5

About 1-butyl-3-(2-methylprop-2-enyl)thiourea

1-butyl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 15113018) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-butyl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-methylprop-2-enyl)thiourea
PubChem CID15113018
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-butyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NCCCC
InChIInChI=1S/C9H18N2S/c1-4-5-6-10-9(12)11-7-8(2)3/h2,4-7H2,1,3H3,(H2,10,11,12)
InChIKeyDKUPQEXKNRMSJU-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methallyl-3-methyl-2-thiourea
CID 2724026
(2-Methylprop-2-en-1-yl)thiourea
CID 4538125
1-Tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea
CID 86044271
Methallylisothiourea hydroiodide
CID 129816677
1-(2-Methylprop-2-enyl)-3-propylthiourea
CID 15113017
1-Ethyl-1,3-bis(2-methylprop-2-enyl)thiourea
CID 15113024
N-(2-methylprop-2-enyl)pyrrolidine-1-carbothioamide
CID 15113026
1-Butyl-3-prop-2-enylthiourea
CID 3740742
1,1-Dibutyl-3-prop-2-enylthiourea
CID 17265152
1-Pentyl-3-prop-2-enylthiourea
CID 19650720
3-Butyl-1,1-bis(prop-2-enyl)thiourea
CID 19653088
1,1-Dimethyl-3-(2-methylprop-2-enyl)thiourea
CID 43384744

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-butyl-3-(2-methylprop-2-enyl)thiourea (CID 15113018) is 1-butyl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NCCCC.
What is the InChIKey of 1-butyl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is DKUPQEXKNRMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-4-5-6-10-9(12)11-7-8(2)3/h2,4-7H2,1,3H3,(H2,10,11,12).
What are the key properties of 1-butyl-3-(2-methylprop-2-enyl)thiourea?
1-butyl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 186.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 15113018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).