1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea

C18H18FN5OS2 — CID 8564743

IUPAC1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)[C@H](C)Nc2nc3ccccc3s2)cc1F
InChIInChI=1S/C18H18FN5OS2/c1-10-7-8-12(9-13(10)19)21-17(26)24-23-16(25)11(2)20-18-22-14-5-3-4-6-15(14)27-18/h3-9,11H,1-2H3,(H,20,22)(H,23,25)(H2,21,24,26)/t11-/m0/s1
InChIKeyCKKYSIUAGAOJOR-NSHDSACASA-N
MW403.51 g/mol
LogP3.56
Rot. Bonds4

About 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea

1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 8564743) has the molecular formula C18H18FN5OS2 and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID8564743
Molecular FormulaC18H18FN5OS2
Molecular Weight403.51 g/mol
Exact Mass403.09
IUPAC Name1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)[C@H](C)Nc2nc3ccccc3s2)cc1F
InChIInChI=1S/C18H18FN5OS2/c1-10-7-8-12(9-13(10)19)21-17(26)24-23-16(25)11(2)20-18-22-14-5-3-4-6-15(14)27-18/h3-9,11H,1-2H3,(H,20,22)(H,23,25)(H2,21,24,26)/t11-/m0/s1
InChIKeyCKKYSIUAGAOJOR-NSHDSACASA-N
XLogP3.56
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.56
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-(2-methylphenyl)thiourea
CID 8564604
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
1-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90604056
1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
CID 8559731
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-(3-fluoro-4-methylanilino)-N-naphthalen-2-ylpropanamide
CID 78708039
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea (CID 8564743) is 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)[C@H](C)Nc2nc3ccccc3s2)cc1F.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is CKKYSIUAGAOJOR-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN5OS2/c1-10-7-8-12(9-13(10)19)21-17(26)24-23-16(25)11(2)20-18-22-14-5-3-4-6-15(14)27-18/h3-9,11H,1-2H3,(H,20,22)(H,23,25)(H2,21,24,26)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 403.51 g/mol, XLogP of 3.56, 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-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 8564743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).