1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C16H25N3O2S2 — CID 8637676

IUPAC1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCSc1ccc(C)c(C)c1
InChIInChI=1S/C16H25N3O2S2/c1-11-5-6-14(9-12(11)2)23-8-7-15(20)18-19-16(22)17-13(3)10-21-4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,20)(H2,17,19,22)/t13-/m1/s1
InChIKeyREXJLFNFTQZPFN-CYBMUJFWSA-N
MW355.53 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 8637676) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID8637676
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCSc1ccc(C)c(C)c1
InChIInChI=1S/C16H25N3O2S2/c1-11-5-6-14(9-12(11)2)23-8-7-15(20)18-19-16(22)17-13(3)10-21-4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,20)(H2,17,19,22)/t13-/m1/s1
InChIKeyREXJLFNFTQZPFN-CYBMUJFWSA-N
XLogP2.32
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.32
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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Related Compounds

N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
CID 30871598
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
CID 9478344
1-[(3-methoxy-4-methylbenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086949
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
3-(4-fluorophenyl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94811265
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
3-(3,4-dimethylphenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120832196
1-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478525
1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477567
3-(3,4-dimethylphenoxy)-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 94821099

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 8637676) is 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CCSc1ccc(C)c(C)c1.
What is the InChIKey of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is REXJLFNFTQZPFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-11-5-6-14(9-12(11)2)23-8-7-15(20)18-19-16(22)17-13(3)10-21-4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,20)(H2,17,19,22)/t13-/m1/s1.
What are the key properties of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 355.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 8637676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).