1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea

C16H16N4O2S3 — CID 2211928

IUPAC1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C16H16N4O2S3/c1-10(24-16-18-12-6-2-3-7-13(12)25-16)14(21)19-20-15(23)17-9-11-5-4-8-22-11/h2-8,10H,9H2,1H3,(H,19,21)(H2,17,20,23)/t10-/m0/s1
InChIKeyGDABITAIGSMLGH-JTQLQIEISA-N
MW392.53 g/mol
LogP3.07
Rot. Bonds5

About 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea

1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2211928) has the molecular formula C16H16N4O2S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID2211928
Molecular FormulaC16H16N4O2S3
Molecular Weight392.53 g/mol
Exact Mass392.04
IUPAC Name1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C16H16N4O2S3/c1-10(24-16-18-12-6-2-3-7-13(12)25-16)14(21)19-20-15(23)17-9-11-5-4-8-22-11/h2-8,10H,9H2,1H3,(H,19,21)(H2,17,20,23)/t10-/m0/s1
InChIKeyGDABITAIGSMLGH-JTQLQIEISA-N
XLogP3.07
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 97248805
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea
CID 27522356
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
N-(furan-2-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17441816
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905119
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 9047433
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea (CID 2211928) is 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea is C[C@H](Sc1nc2ccccc2s1)C(=O)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GDABITAIGSMLGH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4O2S3/c1-10(24-16-18-12-6-2-3-7-13(12)25-16)14(21)19-20-15(23)17-9-11-5-4-8-22-11/h2-8,10H,9H2,1H3,(H,19,21)(H2,17,20,23)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 392.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2211928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).