1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea

C14H22BrN3S — CID 2238956

IUPAC1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C14H22BrN3S/c1-3-18(4-2)11-5-10-16-14(19)17-13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,19)
InChIKeyVGKCPRBLOFITDA-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea

1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea (PubChem CID 2238956) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea
PubChem CID2238956
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C14H22BrN3S/c1-3-18(4-2)11-5-10-16-14(19)17-13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,19)
InChIKeyVGKCPRBLOFITDA-UHFFFAOYSA-N
XLogP3.47
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-Bromophenyl)-N'-methylurea
CID 152311
3-(4-Bromophenyl)-1,1-dimethylurea
CID 18870
3-(4-Bromophenyl)-1,1-diethylurea
CID 735609
Thiourea, (2-bromophenyl)-
CID 2735618
1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
1-(4-Bromophenyl)-3-phenylthiourea
CID 681388
N-p-Bromophenylthiourea
CID 2735620
3-Butyl-1-phenylthiourea
CID 3034183
N-(4-bromo-3-methylphenyl)azepane-1-carbothioamide
CID 2725452
1-Allyl-3-(4-dimethylamino-phenyl)-thiourea
CID 3108360
N,N-diallyl-N'-phenylthiourea
CID 853783

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea (CID 2238956) is 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is VGKCPRBLOFITDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-3-18(4-2)11-5-10-16-14(19)17-13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea?
1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 344.32 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 2238956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).