1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea

C12H17BrN2S — CID 8677112

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2S/c1-3-8-14-12(16)15-9(2)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyRAVUAJIVCHRVFB-VIFPVBQESA-N
MW301.25 g/mol
LogP3.38
Rot. Bonds4

About 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea

1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea (PubChem CID 8677112) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
PubChem CID8677112
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2S/c1-3-8-14-12(16)15-9(2)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyRAVUAJIVCHRVFB-VIFPVBQESA-N
XLogP3.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 8677045
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-[1-(4-ethylphenyl)ethyl]-3-propylthiourea
CID 19675086
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
CID 115570565
1-(2-hydroxyethyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 12622951
1-(2-methylpropyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675508
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea
CID 3843357

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea (CID 8677112) is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea is CCCNC(=S)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea?
The InChIKey is RAVUAJIVCHRVFB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-8-14-12(16)15-9(2)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea?
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea has a molecular weight of 301.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea is sourced from PubChem (CID 8677112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).