1,3-bis(2-methylprop-2-enyl)thiourea

C9H16N2S — CID 139999938

IUPAC1,3-bis(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NCC(=C)C
InChIInChI=1S/C9H16N2S/c1-7(2)5-10-9(12)11-6-8(3)4/h1,3,5-6H2,2,4H3,(H2,10,11,12)
InChIKeyNYIFTPOWQLPPBF-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.60
Rot. Bonds4

About 1,3-bis(2-methylprop-2-enyl)thiourea

1,3-bis(2-methylprop-2-enyl)thiourea (PubChem CID 139999938) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1,3-bis(2-methylprop-2-enyl)thiourea
PubChem CID139999938
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1,3-bis(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NCC(=C)C
InChIInChI=1S/C9H16N2S/c1-7(2)5-10-9(12)11-6-8(3)4/h1,3,5-6H2,2,4H3,(H2,10,11,12)
InChIKeyNYIFTPOWQLPPBF-UHFFFAOYSA-N
XLogP1.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.60
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

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-Butyl-3-(2-methylprop-2-enyl)thiourea
CID 15113018
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
1,3-Dimethyl-1,3-bis(2-methylprop-2-enyl)thiourea
CID 18716768
1,1-Dimethyl-3-(2-methylprop-2-enyl)thiourea
CID 43384744
2-Methylprop-2-enylthiourea;molecular hydrogen
CID 145309836

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1,3-bis(2-methylprop-2-enyl)thiourea (CID 139999938) is 1,3-bis(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1,3-bis(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1,3-bis(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NCC(=C)C.
What is the InChIKey of 1,3-bis(2-methylprop-2-enyl)thiourea?
The InChIKey is NYIFTPOWQLPPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-7(2)5-10-9(12)11-6-8(3)4/h1,3,5-6H2,2,4H3,(H2,10,11,12).
What are the key properties of 1,3-bis(2-methylprop-2-enyl)thiourea?
1,3-bis(2-methylprop-2-enyl)thiourea has a molecular weight of 184.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 139999938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).