1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C14H19Cl2N3O2S2 — CID 9477702

IUPAC1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O2S2/c1-9(6-21-2)17-14(22)19-18-13(20)8-23-7-10-3-4-11(15)12(16)5-10/h3-5,9H,6-8H2,1-2H3,(H,18,20)(H2,17,19,22)/t9-/m0/s1
InChIKeyVDAUKQKLIVBPIH-VIFPVBQESA-N
MW396.37 g/mol
LogP2.76
Rot. Bonds7

About 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477702) has the molecular formula C14H19Cl2N3O2S2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9477702
Molecular FormulaC14H19Cl2N3O2S2
Molecular Weight396.37 g/mol
Exact Mass395.03
IUPAC Name1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O2S2/c1-9(6-21-2)17-14(22)19-18-13(20)8-23-7-10-3-4-11(15)12(16)5-10/h3-5,9H,6-8H2,1-2H3,(H,18,20)(H2,17,19,22)/t9-/m0/s1
InChIKeyVDAUKQKLIVBPIH-VIFPVBQESA-N
XLogP2.76
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.76
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-(4-chlorophenyl)-2-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 9477833
N-(4-methoxyphenyl)-2-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 9477823
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9301227
1-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478713
1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
CID 9478840
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220345
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 28569554
1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478236
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 92673206

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9477702) is 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is VDAUKQKLIVBPIH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19Cl2N3O2S2/c1-9(6-21-2)17-14(22)19-18-13(20)8-23-7-10-3-4-11(15)12(16)5-10/h3-5,9H,6-8H2,1-2H3,(H,18,20)(H2,17,19,22)/t9-/m0/s1.
What are the key properties of 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 396.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).