1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea

C9H18N2S2 — CID 115690698

IUPAC1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea
SMILESCC(C)NC(=S)NCC1CCCS1
InChIInChI=1S/C9H18N2S2/c1-7(2)11-9(12)10-6-8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyNZRCFMQAARJWRO-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.75
Rot. Bonds3

About 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea

1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea (PubChem CID 115690698) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea
PubChem CID115690698
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea
SMILESCC(C)NC(=S)NCC1CCCS1
InChIInChI=1S/C9H18N2S2/c1-7(2)11-9(12)10-6-8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyNZRCFMQAARJWRO-UHFFFAOYSA-N
XLogP1.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methylsulfanylpentylthiourea
CID 103691566
6-Methylthiohexylthiourea
CID 103846112
[(Thiolan-2-yl)methyl]thiourea
CID 80583848
1-Cyclohexyl-3-(3-methylsulfanylpropyl)thiourea
CID 43384693
1,3-Bis(4-methylsulfanylbutyl)thiourea
CID 88559856
1-(4-aminopentan-2-yl)-3-[2-[(1R)-1-sulfanylethyl]sulfanylethyl]thiourea
CID 173817330
1-(3-Methylsulfanylpropyl)-3-propan-2-ylthiourea
CID 43384626
1-Butan-2-yl-3-(3-methylsulfanylpropyl)thiourea
CID 43384676
1-Cyclopentyl-3-(3-methylsulfanylpropyl)thiourea
CID 43384769
1-Cycloheptyl-3-(3-methylsulfanylpropyl)thiourea
CID 43384780
2-[(dimethylamino)methyl]-N-(3-methylsulfanylpropyl)pyrrolidine-1-carbothioamide
CID 55186166
Thiolan-3-ylthiourea
CID 103062728

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea?
The IUPAC name of 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea (CID 115690698) is 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea is CC(C)NC(=S)NCC1CCCS1.
What is the InChIKey of 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea?
The InChIKey is NZRCFMQAARJWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-7(2)11-9(12)10-6-8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea?
1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea has a molecular weight of 218.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea is sourced from PubChem (CID 115690698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).