1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea

C13H19BrN4OS2 — CID 9241025

IUPAC1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
SMILESCCOCCCNC(=S)NNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H19BrN4OS2/c1-2-19-8-4-7-15-12(20)17-18-13(21)16-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H2,15,17,20)(H2,16,18,21)
InChIKeyDRBQRQAJUNJHBK-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.54
Rot. Bonds6

About 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea

1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea (PubChem CID 9241025) has the molecular formula C13H19BrN4OS2 and a molecular weight of 391.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
PubChem CID9241025
Molecular FormulaC13H19BrN4OS2
Molecular Weight391.36 g/mol
Exact Mass390.02
IUPAC Name1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
SMILESCCOCCCNC(=S)NNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H19BrN4OS2/c1-2-19-8-4-7-15-12(20)17-18-13(21)16-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H2,15,17,20)(H2,16,18,21)
InChIKeyDRBQRQAJUNJHBK-UHFFFAOYSA-N
XLogP2.54
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea (CID 9241025) is 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea is CCOCCCNC(=S)NNC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
The InChIKey is DRBQRQAJUNJHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4OS2/c1-2-19-8-4-7-15-12(20)17-18-13(21)16-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H2,15,17,20)(H2,16,18,21).
What are the key properties of 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea has a molecular weight of 391.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea is sourced from PubChem (CID 9241025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).