[(2S)-thiolan-2-yl]methylthiourea

C6H12N2S2 — CID 129372069

IUPAC[(2S)-thiolan-2-yl]methylthiourea
SMILESNC(=S)NC[C@@H]1CCCS1
InChIInChI=1S/C6H12N2S2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9)/t5-/m0/s1
InChIKeyKBSHZLJPQNLIRN-YFKPBYRVSA-N
MW176.31 g/mol
LogP0.72
Rot. Bonds2

About [(2S)-thiolan-2-yl]methylthiourea

[(2S)-thiolan-2-yl]methylthiourea (PubChem CID 129372069) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is [(2S)-thiolan-2-yl]methylthiourea.

Molecular Properties

Compound Name[(2S)-thiolan-2-yl]methylthiourea
PubChem CID129372069
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Name[(2S)-thiolan-2-yl]methylthiourea
SMILESNC(=S)NC[C@@H]1CCCS1
InChIInChI=1S/C6H12N2S2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9)/t5-/m0/s1
InChIKeyKBSHZLJPQNLIRN-YFKPBYRVSA-N
XLogP0.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 50.72
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

thiolan-2-ylmethylcarbamodithioic acid
CID 91296237
1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea
CID 115690698
3-amino-N-(thiolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 80584681
(3R)-N-(thiolan-2-ylmethyl)piperidine-3-carboxamide
CID 81135090
2-amino-N-[2-oxo-2-(thiolan-2-ylmethylamino)ethyl]acetamide
CID 80584787
2-(methylamino)-N-(thiolan-2-ylmethyl)acetamide
CID 80584517
2-(1-aminocyclohexyl)-N-(thiolan-2-ylmethyl)acetamide
CID 80584404
2-amino-N-(thiolan-2-ylmethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119790659
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
2-(2-aminoethoxy)-N-(thiolan-2-ylmethyl)acetamide
CID 80584421
2,3-dimethyl-4-oxo-4-(thiolan-2-ylmethylamino)but-2-enoic acid
CID 80585227
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290

Frequently Asked Questions

What is the IUPAC name of [(2S)-thiolan-2-yl]methylthiourea?
The IUPAC name of [(2S)-thiolan-2-yl]methylthiourea (CID 129372069) is [(2S)-thiolan-2-yl]methylthiourea.
What is the SMILES notation for [(2S)-thiolan-2-yl]methylthiourea?
The canonical SMILES for [(2S)-thiolan-2-yl]methylthiourea is NC(=S)NC[C@@H]1CCCS1.
What is the InChIKey of [(2S)-thiolan-2-yl]methylthiourea?
The InChIKey is KBSHZLJPQNLIRN-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2S2/c7-6(9)8-4-5-2-1-3-10-5/h5H,1-4H2,(H3,7,8,9)/t5-/m0/s1.
What are the key properties of [(2S)-thiolan-2-yl]methylthiourea?
[(2S)-thiolan-2-yl]methylthiourea has a molecular weight of 176.31 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-thiolan-2-yl]methylthiourea is sourced from PubChem (CID 129372069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).