1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea

C13H20N2S — CID 101001984

IUPAC1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCC[C@H](C)NC(=S)N[C@@H](C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-4-10(2)14-13(16)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,14,15,16)/t10-,11-/m0/s1
InChIKeyBKPBFTBODXHQAK-QWRGUYRKSA-N
MW236.38 g/mol
LogP3.01
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea

1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 101001984) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID101001984
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCC[C@H](C)NC(=S)N[C@@H](C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-4-10(2)14-13(16)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,14,15,16)/t10-,11-/m0/s1
InChIKeyBKPBFTBODXHQAK-QWRGUYRKSA-N
XLogP3.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.01
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

1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1,3-di(butan-2-yl)thiourea
CID 5366322
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
2-(butan-2-ylamino)-N-[(1S)-1-phenylethyl]acetamide
CID 63867528
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
CID 8903102
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
[(1R)-1-phenylethyl]thiourea
CID 696701
1-phenylethylcarbamodithioic acid
CID 3032776

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea (CID 101001984) is 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea is CC[C@H](C)NC(=S)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is BKPBFTBODXHQAK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-10(2)14-13(16)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,14,15,16)/t10-,11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 236.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 101001984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).