1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C14H21N3O2S2 — CID 9478170

IUPAC1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CSCc1ccccc1
InChIInChI=1S/C14H21N3O2S2/c1-11(8-19-2)15-14(20)17-16-13(18)10-21-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18)(H2,15,17,20)/t11-/m0/s1
InChIKeyFJPJPJWGFOSQCQ-NSHDSACASA-N
MW327.48 g/mol
LogP1.45
Rot. Bonds7

About 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478170) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9478170
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CSCc1ccccc1
InChIInChI=1S/C14H21N3O2S2/c1-11(8-19-2)15-14(20)17-16-13(18)10-21-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18)(H2,15,17,20)/t11-/m0/s1
InChIKeyFJPJPJWGFOSQCQ-NSHDSACASA-N
XLogP1.45
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9478170) is 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)CSCc1ccccc1.
What is the InChIKey of 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is FJPJPJWGFOSQCQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11(8-19-2)15-14(20)17-16-13(18)10-21-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18)(H2,15,17,20)/t11-/m0/s1.
What are the key properties of 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 327.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylsulfanylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).