1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea

C18H19N5OS2 — CID 8564604

IUPAC1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)[C@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C18H19N5OS2/c1-11-7-3-4-8-13(11)20-17(25)23-22-16(24)12(2)19-18-21-14-9-5-6-10-15(14)26-18/h3-10,12H,1-2H3,(H,19,21)(H,22,24)(H2,20,23,25)/t12-/m0/s1
InChIKeyCLYRVCNAFLKSRZ-LBPRGKRZSA-N
MW385.52 g/mol
LogP3.42
Rot. Bonds4

About 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea

1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 8564604) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
PubChem CID8564604
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)[C@H](C)Nc1nc2ccccc2s1
InChIInChI=1S/C18H19N5OS2/c1-11-7-3-4-8-13(11)20-17(25)23-22-16(24)12(2)19-18-21-14-9-5-6-10-15(14)26-18/h3-10,12H,1-2H3,(H,19,21)(H,22,24)(H2,20,23,25)/t12-/m0/s1
InChIKeyCLYRVCNAFLKSRZ-LBPRGKRZSA-N
XLogP3.42
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8564684
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8564743
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea (CID 8564604) is 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)[C@H](C)Nc1nc2ccccc2s1.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea?
The InChIKey is CLYRVCNAFLKSRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-11-7-3-4-8-13(11)20-17(25)23-22-16(24)12(2)19-18-21-14-9-5-6-10-15(14)26-18/h3-10,12H,1-2H3,(H,19,21)(H,22,24)(H2,20,23,25)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea?
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 385.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8564604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).