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

C16H24N2S2 — CID 167584913

IUPAC1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea
SMILESCC(C)CC(=S)Cc1ccc(NC(=S)NC(C)C)cc1
InChIInChI=1S/C16H24N2S2/c1-11(2)9-15(19)10-13-5-7-14(8-6-13)18-16(20)17-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H2,17,18,20)
InChIKeyZBRLNUQQQCKLAM-UHFFFAOYSA-N
MW308.52 g/mol
LogP4.34
Rot. Bonds6

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

1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea (PubChem CID 167584913) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea
PubChem CID167584913
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea
SMILESCC(C)CC(=S)Cc1ccc(NC(=S)NC(C)C)cc1
InChIInChI=1S/C16H24N2S2/c1-11(2)9-15(19)10-13-5-7-14(8-6-13)18-16(20)17-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H2,17,18,20)
InChIKeyZBRLNUQQQCKLAM-UHFFFAOYSA-N
XLogP4.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea
CID 155766811
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
CID 134369499
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-propan-2-ylthiourea
CID 8616060
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
CID 17194244
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
3-amino-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]butanamide
CID 119713096
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea (CID 167584913) is 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea is CC(C)CC(=S)Cc1ccc(NC(=S)NC(C)C)cc1.
What is the InChIKey of 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea?
The InChIKey is ZBRLNUQQQCKLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-11(2)9-15(19)10-13-5-7-14(8-6-13)18-16(20)17-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea?
1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea has a molecular weight of 308.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 167584913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).