1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea

C13H16BrN3O3S2 — CID 9238332

IUPAC1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O3S2/c14-10-2-1-3-11(7-10)15-13(21)17-16-12(18)6-9-4-5-22(19,20)8-9/h1-3,7,9H,4-6,8H2,(H,16,18)(H2,15,17,21)/t9-/m1/s1
InChIKeyFSHVAEYBYBRVRY-SECBINFHSA-N
MW406.33 g/mol
LogP1.59
Rot. Bonds3

About 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea

1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea (PubChem CID 9238332) has the molecular formula C13H16BrN3O3S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
PubChem CID9238332
Molecular FormulaC13H16BrN3O3S2
Molecular Weight406.33 g/mol
Exact Mass404.98
IUPAC Name1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O3S2/c14-10-2-1-3-11(7-10)15-13(21)17-16-12(18)6-9-4-5-22(19,20)8-9/h1-3,7,9H,4-6,8H2,(H,16,18)(H2,15,17,21)/t9-/m1/s1
InChIKeyFSHVAEYBYBRVRY-SECBINFHSA-N
XLogP1.59
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 51.59
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

1-(3-bromophenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238322
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43070329
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea (CID 9238332) is 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea is O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea?
The InChIKey is FSHVAEYBYBRVRY-SECBINFHSA-N. The full InChI is InChI=1S/C13H16BrN3O3S2/c14-10-2-1-3-11(7-10)15-13(21)17-16-12(18)6-9-4-5-22(19,20)8-9/h1-3,7,9H,4-6,8H2,(H,16,18)(H2,15,17,21)/t9-/m1/s1.
What are the key properties of 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea?
1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea has a molecular weight of 406.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea is sourced from PubChem (CID 9238332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).