(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol

C15H21N3O2S2 — CID 39972630

IUPAC(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
SMILESCCCCNc1nnc(SC[C@@H](O)COc2ccccc2)s1
InChIInChI=1S/C15H21N3O2S2/c1-2-3-9-16-14-17-18-15(22-14)21-11-12(19)10-20-13-7-5-4-6-8-13/h4-8,12,19H,2-3,9-11H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeySHKMMGLTCCERCD-LBPRGKRZSA-N
MW339.49 g/mol
LogP3.28
Rot. Bonds10

About (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol

(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol (PubChem CID 39972630) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
PubChem CID39972630
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
SMILESCCCCNc1nnc(SC[C@@H](O)COc2ccccc2)s1
InChIInChI=1S/C15H21N3O2S2/c1-2-3-9-16-14-17-18-15(22-14)21-11-12(19)10-20-13-7-5-4-6-8-13/h4-8,12,19H,2-3,9-11H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeySHKMMGLTCCERCD-LBPRGKRZSA-N
XLogP3.28
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 55436720
1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 24574051
1-(4-fluorophenoxy)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 17483221
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
1-[4-[3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 46634236
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 110827032
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 25493457
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol (CID 39972630) is (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol is CCCCNc1nnc(SC[C@@H](O)COc2ccccc2)s1.
What is the InChIKey of (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
The InChIKey is SHKMMGLTCCERCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-2-3-9-16-14-17-18-15(22-14)21-11-12(19)10-20-13-7-5-4-6-8-13/h4-8,12,19H,2-3,9-11H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol?
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol has a molecular weight of 339.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 39972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).