3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide

C10H17N5OS — CID 64529990

IUPAC3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESCC(C)(C(=O)NCCCc1ncn[nH]1)C(N)=S
InChIInChI=1S/C10H17N5OS/c1-10(2,8(11)17)9(16)12-5-3-4-7-13-6-14-15-7/h6H,3-5H2,1-2H3,(H2,11,17)(H,12,16)(H,13,14,15)
InChIKeyPZCRBENKYSQLTL-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.17
Rot. Bonds6

About 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide

3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (PubChem CID 64529990) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
PubChem CID64529990
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESCC(C)(C(=O)NCCCc1ncn[nH]1)C(N)=S
InChIInChI=1S/C10H17N5OS/c1-10(2,8(11)17)9(16)12-5-3-4-7-13-6-14-15-7/h6H,3-5H2,1-2H3,(H2,11,17)(H,12,16)(H,13,14,15)
InChIKeyPZCRBENKYSQLTL-UHFFFAOYSA-N
XLogP0.17
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 113270096
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 114293041
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
CID 64547456
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
2-methoxy-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725332
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclopentane-1-carboxamide
CID 79001381
2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 107438866
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 64530785
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
(2S,3S)-2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64532327

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The IUPAC name of 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (CID 64529990) is 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.
What is the SMILES notation for 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The canonical SMILES for 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is CC(C)(C(=O)NCCCc1ncn[nH]1)C(N)=S.
What is the InChIKey of 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The InChIKey is PZCRBENKYSQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-10(2,8(11)17)9(16)12-5-3-4-7-13-6-14-15-7/h6H,3-5H2,1-2H3,(H2,11,17)(H,12,16)(H,13,14,15).
What are the key properties of 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide has a molecular weight of 255.35 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is sourced from PubChem (CID 64529990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).