1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea

C13H17BrN2S — CID 8696980

IUPAC1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@@H](CC)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2S/c1-3-9-15-13(17)16-12(4-2)10-5-7-11(14)8-6-10/h3,5-8,12H,1,4,9H2,2H3,(H2,15,16,17)/t12-/m0/s1
InChIKeyQGTQWKRXBCTKEI-LBPRGKRZSA-N
MW313.26 g/mol
LogP3.55
Rot. Bonds5

About 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea

1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea (PubChem CID 8696980) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea
PubChem CID8696980
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@@H](CC)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2S/c1-3-9-15-13(17)16-12(4-2)10-5-7-11(14)8-6-10/h3,5-8,12H,1,4,9H2,2H3,(H2,15,16,17)/t12-/m0/s1
InChIKeyQGTQWKRXBCTKEI-LBPRGKRZSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea
CID 19675678
(2R)-2-(4-bromophenyl)-2-(prop-2-enylamino)ethanol
CID 135338076
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
CID 8677112
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea
CID 19675592
1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218078
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 8677045
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea (CID 8696980) is 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea is C=CCNC(=S)N[C@@H](CC)c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea?
The InChIKey is QGTQWKRXBCTKEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-3-9-15-13(17)16-12(4-2)10-5-7-11(14)8-6-10/h3,5-8,12H,1,4,9H2,2H3,(H2,15,16,17)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea?
1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea has a molecular weight of 313.26 g/mol, XLogP of 3.55, 5 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)propyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 8696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).