(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide

C13H18N2OS — CID 40953266

IUPAC(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
SMILESC[C@@H](CC(N)=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-9(8-13(14)16)15-11-6-7-17-12-5-3-2-4-10(11)12/h2-5,9,11,15H,6-8H2,1H3,(H2,14,16)/t9-,11-/m0/s1
InChIKeyLYDPZBMOGWSFFP-ONGXEEELSA-N
MW250.37 g/mol
LogP2.08
Rot. Bonds4

About (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide

(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide (PubChem CID 40953266) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide.

Molecular Properties

Compound Name(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
PubChem CID40953266
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
SMILESC[C@@H](CC(N)=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-9(8-13(14)16)15-11-6-7-17-12-5-3-2-4-10(11)12/h2-5,9,11,15H,6-8H2,1H3,(H2,14,16)/t9-,11-/m0/s1
InChIKeyLYDPZBMOGWSFFP-ONGXEEELSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
N-(1-morpholin-4-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43675785
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765
2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476759
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740223
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(2-methylpropanoyl)piperazine-1-carboxamide
CID 94515105
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide?
The IUPAC name of (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide (CID 40953266) is (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide.
What is the SMILES notation for (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide?
The canonical SMILES for (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide is C[C@@H](CC(N)=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide?
The InChIKey is LYDPZBMOGWSFFP-ONGXEEELSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(8-13(14)16)15-11-6-7-17-12-5-3-2-4-10(11)12/h2-5,9,11,15H,6-8H2,1H3,(H2,14,16)/t9-,11-/m0/s1.
What are the key properties of (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide?
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide has a molecular weight of 250.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide is sourced from PubChem (CID 40953266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).