N-(propan-2-ylamino)methanethioamide

C4H10N2S — CID 20506656

IUPACN-(propan-2-ylamino)methanethioamide
SMILESCC(C)NNC=S
InChIInChI=1S/C4H10N2S/c1-4(2)6-5-3-7/h3-4,6H,1-2H3,(H,5,7)
InChIKeyIAHXCYYXQQHWPW-UHFFFAOYSA-N
MW118.20 g/mol
LogP0.45
Rot. Bonds3

About N-(propan-2-ylamino)methanethioamide

N-(propan-2-ylamino)methanethioamide (PubChem CID 20506656) has the molecular formula C4H10N2S and a molecular weight of 118.20 g/mol. Its IUPAC name is N-(propan-2-ylamino)methanethioamide.

Molecular Properties

Compound NameN-(propan-2-ylamino)methanethioamide
PubChem CID20506656
Molecular FormulaC4H10N2S
Molecular Weight118.20 g/mol
Exact Mass118.06
IUPAC NameN-(propan-2-ylamino)methanethioamide
SMILESCC(C)NNC=S
InChIInChI=1S/C4H10N2S/c1-4(2)6-5-3-7/h3-4,6H,1-2H3,(H,5,7)
InChIKeyIAHXCYYXQQHWPW-UHFFFAOYSA-N
XLogP0.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-(propan-2-ylamino)methanethioamide?
The IUPAC name of N-(propan-2-ylamino)methanethioamide (CID 20506656) is N-(propan-2-ylamino)methanethioamide.
What is the SMILES notation for N-(propan-2-ylamino)methanethioamide?
The canonical SMILES for N-(propan-2-ylamino)methanethioamide is CC(C)NNC=S.
What is the InChIKey of N-(propan-2-ylamino)methanethioamide?
The InChIKey is IAHXCYYXQQHWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2S/c1-4(2)6-5-3-7/h3-4,6H,1-2H3,(H,5,7).
What are the key properties of N-(propan-2-ylamino)methanethioamide?
N-(propan-2-ylamino)methanethioamide has a molecular weight of 118.20 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-ylamino)methanethioamide is sourced from PubChem (CID 20506656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).