1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea

C14H20N2S — CID 40600719

IUPAC1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C14H20N2S/c1-3-11-15-14(17)16-12(2)9-10-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H2,15,16,17)/t12-/m1/s1
InChIKeyNMVPDWXROHJWBE-GFCCVEGCSA-N
MW248.40 g/mol
LogP2.66
Rot. Bonds6

About 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea

1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea (PubChem CID 40600719) has the molecular formula C14H20N2S and a molecular weight of 248.40 g/mol. Its IUPAC name is 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
PubChem CID40600719
Molecular FormulaC14H20N2S
Molecular Weight248.40 g/mol
Exact Mass248.13
IUPAC Name1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C14H20N2S/c1-3-11-15-14(17)16-12(2)9-10-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H2,15,16,17)/t12-/m1/s1
InChIKeyNMVPDWXROHJWBE-GFCCVEGCSA-N
XLogP2.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 52.66
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

N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590
1-cyclopropyl-3-(4-phenylbutan-2-yl)thiourea
CID 19651854
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide
CID 2429752
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea (CID 40600719) is 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)N[C@H](C)CCc1ccccc1.
What is the InChIKey of 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea?
The InChIKey is NMVPDWXROHJWBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-11-15-14(17)16-12(2)9-10-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H2,15,16,17)/t12-/m1/s1.
What are the key properties of 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea?
1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea has a molecular weight of 248.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 40600719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).