3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide

C9H15N5OS — CID 62116986

IUPAC3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
SMILESCn1cnnc1CNC(=O)C(C)(C)C(N)=S
InChIInChI=1S/C9H15N5OS/c1-9(2,7(10)16)8(15)11-4-6-13-12-5-14(6)3/h5H,4H2,1-3H3,(H2,10,16)(H,11,15)
InChIKeyBPWBZUBNUZMSGX-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.26
Rot. Bonds4

About 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide

3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide (PubChem CID 62116986) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
PubChem CID62116986
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
SMILESCn1cnnc1CNC(=O)C(C)(C)C(N)=S
InChIInChI=1S/C9H15N5OS/c1-9(2,7(10)16)8(15)11-4-6-13-12-5-14(6)3/h5H,4H2,1-3H3,(H2,10,16)(H,11,15)
InChIKeyBPWBZUBNUZMSGX-UHFFFAOYSA-N
XLogP-0.26
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 115583353
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570
1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
CID 62116987
2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 82237375
3-amino-2,2-dimethyl-N-(pyridazin-3-ylmethyl)-3-sulfanylidenepropanamide
CID 106896266
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-piperidin-3-ylpropanamide
CID 83032301
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
CID 77028651
2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 62118665
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide (CID 62116986) is 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide is Cn1cnnc1CNC(=O)C(C)(C)C(N)=S.
What is the InChIKey of 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide?
The InChIKey is BPWBZUBNUZMSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-9(2,7(10)16)8(15)11-4-6-13-12-5-14(6)3/h5H,4H2,1-3H3,(H2,10,16)(H,11,15).
What are the key properties of 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide?
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide has a molecular weight of 241.32 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 62116986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).