1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea

C7H12N2S2 — CID 131206851

IUPAC1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea
SMILESC#CCSCCNC(=S)NC
InChIInChI=1S/C7H12N2S2/c1-3-5-11-6-4-9-7(10)8-2/h1H,4-6H2,2H3,(H2,8,9,10)
InChIKeyLQFWAFKOKUAANP-UHFFFAOYSA-N
MW188.32 g/mol
LogP0.45
Rot. Bonds4

About 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea

1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea (PubChem CID 131206851) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea
PubChem CID131206851
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea
SMILESC#CCSCCNC(=S)NC
InChIInChI=1S/C7H12N2S2/c1-3-5-11-6-4-9-7(10)8-2/h1H,4-6H2,2H3,(H2,8,9,10)
InChIKeyLQFWAFKOKUAANP-UHFFFAOYSA-N
XLogP0.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
CID 88760274
2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
2-propyl-1-(2-prop-2-ynylsulfanylethyl)guanidine
CID 103734491
2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427093
2-(ethylamino)-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 106427755
N-(2-prop-2-ynylsulfanylethyl)prop-2-enamide
CID 106427081
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
2-amino-N-(2-prop-2-ynylsulfanylethyl)hexanamide
CID 103950288
3-amino-3-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106428040
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-(aminomethyl)-2-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427791
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea?
The IUPAC name of 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea (CID 131206851) is 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea is C#CCSCCNC(=S)NC.
What is the InChIKey of 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea?
The InChIKey is LQFWAFKOKUAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-3-5-11-6-4-9-7(10)8-2/h1H,4-6H2,2H3,(H2,8,9,10).
What are the key properties of 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea?
1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea has a molecular weight of 188.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea is sourced from PubChem (CID 131206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).