1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea

C19H27N5O2S — CID 9093761

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
SMILESCCCCn1c(N)c(N(Cc2ccccc2)C(=S)NC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O2S/c1-4-5-11-23-16(20)15(17(25)22-18(23)26)24(19(27)21-13(2)3)12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12,20H2,1-3H3,(H,21,27)(H,22,25,26)
InChIKeyZTDQGHAZSAEQQP-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.21
Rot. Bonds7

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea (PubChem CID 9093761) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
PubChem CID9093761
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
SMILESCCCCn1c(N)c(N(Cc2ccccc2)C(=S)NC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O2S/c1-4-5-11-23-16(20)15(17(25)22-18(23)26)24(19(27)21-13(2)3)12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12,20H2,1-3H3,(H,21,27)(H,22,25,26)
InChIKeyZTDQGHAZSAEQQP-UHFFFAOYSA-N
XLogP2.21
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
CID 9093764
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclobutanecarboxamide
CID 8914359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-methylbut-2-enamide
CID 30659785
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylfuran-2-carboxamide
CID 18084185
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 24555130
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-methylthiophene-2-carboxamide
CID 26186335
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(1-phenylethylamino)acetamide
CID 42913361
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-5-bromofuran-2-carboxamide
CID 26186357
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[cyclopropyl(2-methylpropyl)amino]acetamide
CID 34411864
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2,3-dichlorobenzamide
CID 26186362
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27134282

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea (CID 9093761) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea is CCCCn1c(N)c(N(Cc2ccccc2)C(=S)NC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea?
The InChIKey is ZTDQGHAZSAEQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-4-5-11-23-16(20)15(17(25)22-18(23)26)24(19(27)21-13(2)3)12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12,20H2,1-3H3,(H,21,27)(H,22,25,26).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea has a molecular weight of 389.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea is sourced from PubChem (CID 9093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).