[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea

C14H20N4OS — CID 169357151

IUPAC[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
SMILESCC(=O)N1CCCN(c2ccc(NC(N)=S)cc2)CC1
InChIInChI=1S/C14H20N4OS/c1-11(19)17-7-2-8-18(10-9-17)13-5-3-12(4-6-13)16-14(15)20/h3-6H,2,7-10H2,1H3,(H3,15,16,20)
InChIKeyKVVQYYYFIROGHT-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.40
Rot. Bonds2

About [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea

[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea (PubChem CID 169357151) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
PubChem CID169357151
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
SMILESCC(=O)N1CCCN(c2ccc(NC(N)=S)cc2)CC1
InChIInChI=1S/C14H20N4OS/c1-11(19)17-7-2-8-18(10-9-17)13-5-3-12(4-6-13)16-14(15)20/h3-6H,2,7-10H2,1H3,(H3,15,16,20)
InChIKeyKVVQYYYFIROGHT-UHFFFAOYSA-N
XLogP1.40
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
CID 168521277
carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate
CID 142663160
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
1-acetyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 110686168
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
methyl 4-(4-acetamidophenyl)piperazine-1-carboxylate
CID 113078316
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea?
The IUPAC name of [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea (CID 169357151) is [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea.
What is the SMILES notation for [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea?
The canonical SMILES for [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea is CC(=O)N1CCCN(c2ccc(NC(N)=S)cc2)CC1.
What is the InChIKey of [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea?
The InChIKey is KVVQYYYFIROGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-11(19)17-7-2-8-18(10-9-17)13-5-3-12(4-6-13)16-14(15)20/h3-6H,2,7-10H2,1H3,(H3,15,16,20).
What are the key properties of [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea?
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea has a molecular weight of 292.41 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea is sourced from PubChem (CID 169357151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).