1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea

C19H21N5OS2 — CID 8564684

IUPAC1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C19H21N5OS2/c1-11-8-9-12(2)15(10-11)21-18(26)24-23-17(25)13(3)20-19-22-14-6-4-5-7-16(14)27-19/h4-10,13H,1-3H3,(H,20,22)(H,23,25)(H2,21,24,26)/t13-/m0/s1
InChIKeyIPFPIXHJRBBRHF-ZDUSSCGKSA-N
MW399.55 g/mol
LogP3.73
Rot. Bonds4

About 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea

1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 8564684) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID8564684
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C19H21N5OS2/c1-11-8-9-12(2)15(10-11)21-18(26)24-23-17(25)13(3)20-19-22-14-6-4-5-7-16(14)27-19/h4-10,13H,1-3H3,(H,20,22)(H,23,25)(H2,21,24,26)/t13-/m0/s1
InChIKeyIPFPIXHJRBBRHF-ZDUSSCGKSA-N
XLogP3.73
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.73
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-methylphenyl)thiourea
CID 8564604
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
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
(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
2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79143008
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
CID 8679668

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea (CID 8564684) is 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Nc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is IPFPIXHJRBBRHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-11-8-9-12(2)15(10-11)21-18(26)24-23-17(25)13(3)20-19-22-14-6-4-5-7-16(14)27-19/h4-10,13H,1-3H3,(H,20,22)(H,23,25)(H2,21,24,26)/t13-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 399.55 g/mol, XLogP of 3.73, 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-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8564684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).