1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea

C19H32N2S — CID 155766811

IUPAC1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea
SMILESCC(C)CC(Cc1ccc(NC(=S)NC(C)C)cc1)C(C)C
InChIInChI=1S/C19H32N2S/c1-13(2)11-17(14(3)4)12-16-7-9-18(10-8-16)21-19(22)20-15(5)6/h7-10,13-15,17H,11-12H2,1-6H3,(H2,20,21,22)
InChIKeyNJGRINVHZJZGFB-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.24
Rot. Bonds7

About 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea

1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea (PubChem CID 155766811) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea
PubChem CID155766811
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Name1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea
SMILESCC(C)CC(Cc1ccc(NC(=S)NC(C)C)cc1)C(C)C
InChIInChI=1S/C19H32N2S/c1-13(2)11-17(14(3)4)12-16-7-9-18(10-8-16)21-19(22)20-15(5)6/h7-10,13-15,17H,11-12H2,1-6H3,(H2,20,21,22)
InChIKeyNJGRINVHZJZGFB-UHFFFAOYSA-N
XLogP5.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.24
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-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea
CID 167584913
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-propan-2-ylthiourea
CID 8616060
(4-methyl-2-propan-2-ylpentyl)benzene
CID 59105661
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
CID 134369499
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea (CID 155766811) is 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea is CC(C)CC(Cc1ccc(NC(=S)NC(C)C)cc1)C(C)C.
What is the InChIKey of 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea?
The InChIKey is NJGRINVHZJZGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-13(2)11-17(14(3)4)12-16-7-9-18(10-8-16)21-19(22)20-15(5)6/h7-10,13-15,17H,11-12H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea?
1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea has a molecular weight of 320.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 155766811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).