1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

C16H20N4S — CID 100559549

IUPAC1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESCc1ccnc(NC(=S)N[C@H](C)CCc2ccccc2)n1
InChIInChI=1S/C16H20N4S/c1-12(8-9-14-6-4-3-5-7-14)19-16(21)20-15-17-11-10-13(2)18-15/h3-7,10-12H,8-9H2,1-2H3,(H2,17,18,19,20,21)/t12-/m1/s1
InChIKeyBIQFHJRSQKPNQF-GFCCVEGCSA-N
MW300.43 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (PubChem CID 100559549) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
PubChem CID100559549
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESCc1ccnc(NC(=S)N[C@H](C)CCc2ccccc2)n1
InChIInChI=1S/C16H20N4S/c1-12(8-9-14-6-4-3-5-7-14)19-16(21)20-15-17-11-10-13(2)18-15/h3-7,10-12H,8-9H2,1-2H3,(H2,17,18,19,20,21)/t12-/m1/s1
InChIKeyBIQFHJRSQKPNQF-GFCCVEGCSA-N
XLogP3.09
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-phenylbutan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
CID 100561998
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-benzhydryl-3-(4-methylpyrimidin-2-yl)thiourea
CID 100559570
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-cyclopropyl-3-(4-phenylbutan-2-yl)thiourea
CID 19651854
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
CID 40600719

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (CID 100559549) is 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is Cc1ccnc(NC(=S)N[C@H](C)CCc2ccccc2)n1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The InChIKey is BIQFHJRSQKPNQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12(8-9-14-6-4-3-5-7-14)19-16(21)20-15-17-11-10-13(2)18-15/h3-7,10-12H,8-9H2,1-2H3,(H2,17,18,19,20,21)/t12-/m1/s1.
What are the key properties of 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea has a molecular weight of 300.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 100559549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).