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

C9H17N3S — CID 3897598

IUPAC1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea
SMILESC=C(C)CNNC(=S)NCC(=C)C
InChIInChI=1S/C9H17N3S/c1-7(2)5-10-9(13)12-11-6-8(3)4/h11H,1,3,5-6H2,2,4H3,(H2,10,12,13)
InChIKeyANDODGPPQLXBHZ-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.11
Rot. Bonds5

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

1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea (PubChem CID 3897598) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea
PubChem CID3897598
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea
SMILESC=C(C)CNNC(=S)NCC(=C)C
InChIInChI=1S/C9H17N3S/c1-7(2)5-10-9(13)12-11-6-8(3)4/h11H,1,3,5-6H2,2,4H3,(H2,10,12,13)
InChIKeyANDODGPPQLXBHZ-UHFFFAOYSA-N
XLogP1.11
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea (CID 3897598) is 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea is C=C(C)CNNC(=S)NCC(=C)C.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea?
The InChIKey is ANDODGPPQLXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-7(2)5-10-9(13)12-11-6-8(3)4/h11H,1,3,5-6H2,2,4H3,(H2,10,12,13).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea?
1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(2-methylprop-2-enylamino)thiourea is sourced from PubChem (CID 3897598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).