3-methyl-1,1-bis(prop-2-enyl)thiourea

C8H14N2S — CID 4127837

IUPAC3-methyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NC
InChIInChI=1S/C8H14N2S/c1-4-6-10(7-5-2)8(11)9-3/h4-5H,1-2,6-7H2,3H3,(H,9,11)
InChIKeyHYIBKVPMENMFFM-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.16
Rot. Bonds4

About 3-methyl-1,1-bis(prop-2-enyl)thiourea

3-methyl-1,1-bis(prop-2-enyl)thiourea (PubChem CID 4127837) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-methyl-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-methyl-1,1-bis(prop-2-enyl)thiourea
PubChem CID4127837
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-methyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NC
InChIInChI=1S/C8H14N2S/c1-4-6-10(7-5-2)8(11)9-3/h4-5H,1-2,6-7H2,3H3,(H,9,11)
InChIKeyHYIBKVPMENMFFM-UHFFFAOYSA-N
XLogP1.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.16
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

Allylthiourea
CID 1549517
Thiourea, N,N'-di-2-propen-1-yl-
CID 3034186
Thiourea, N,N-diethyl-N'-2-propen-1-yl-
CID 1810520
N-Allyl-N'-ethylthiourea
CID 3034598
Thiourea, tri-2-propenyl-
CID 3038280
Thiourea, N-methyl-N'-2-propenyl-
CID 5103177
N-Allyl-N'-propylthiourea
CID 15787912
N,N-Diprop-2-en-1-ylthiourea
CID 22261268
Methylallylisothioharnstoff
CID 53647511
(Diprop-2-enylamino)(ethylamino)methane-1-thione
CID 4110144
3-(2-Methylprop-2-enyl)-1,1-dipropylthiourea
CID 15113020
1-Ethyl-1,3-bis(2-methylprop-2-enyl)thiourea
CID 15113024

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-methyl-1,1-bis(prop-2-enyl)thiourea (CID 4127837) is 3-methyl-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-methyl-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-methyl-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)NC.
What is the InChIKey of 3-methyl-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is HYIBKVPMENMFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-4-6-10(7-5-2)8(11)9-3/h4-5H,1-2,6-7H2,3H3,(H,9,11).
What are the key properties of 3-methyl-1,1-bis(prop-2-enyl)thiourea?
3-methyl-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 170.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 4127837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).