(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea

C14H22N5O2S+ — CID 76844953

IUPAC(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea
SMILESCN1C(=O)/C(=N\C(=S)NCC2CCCCC2)C(N)=[N+](C)C1=O
InChIInChI=1S/C14H21N5O2S/c1-18-11(15)10(12(20)19(2)14(18)21)17-13(22)16-8-9-6-4-3-5-7-9/h9,15H,3-8H2,1-2H3,(H,16,22)/p+1/b17-10-
InChIKeyCQSXEBOJPJDQRS-YVLHZVERSA-O
MW324.43 g/mol
LogP0.47
Rot. Bonds2

About (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea

(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea (PubChem CID 76844953) has the molecular formula C14H22N5O2S+ and a molecular weight of 324.43 g/mol. Its IUPAC name is (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea
PubChem CID76844953
Molecular FormulaC14H22N5O2S+
Molecular Weight324.43 g/mol
Exact Mass324.15
IUPAC Name(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea
SMILESCN1C(=O)/C(=N\C(=S)NCC2CCCCC2)C(N)=[N+](C)C1=O
InChIInChI=1S/C14H21N5O2S/c1-18-11(15)10(12(20)19(2)14(18)21)17-13(22)16-8-9-6-4-3-5-7-9/h9,15H,3-8H2,1-2H3,(H,16,22)/p+1/b17-10-
InChIKeyCQSXEBOJPJDQRS-YVLHZVERSA-O
XLogP0.47
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[6-Amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]acetamide
CID 75094848
1-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(cyclohexylmethyl)thiourea
CID 133660954

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea?
The IUPAC name of (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea (CID 76844953) is (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea.
What is the SMILES notation for (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea?
The canonical SMILES for (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea is CN1C(=O)/C(=N\C(=S)NCC2CCCCC2)C(N)=[N+](C)C1=O.
What is the InChIKey of (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea?
The InChIKey is CQSXEBOJPJDQRS-YVLHZVERSA-O. The full InChI is InChI=1S/C14H21N5O2S/c1-18-11(15)10(12(20)19(2)14(18)21)17-13(22)16-8-9-6-4-3-5-7-9/h9,15H,3-8H2,1-2H3,(H,16,22)/p+1/b17-10-.
What are the key properties of (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea?
(1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea has a molecular weight of 324.43 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-3-(cyclohexylmethyl)thiourea is sourced from PubChem (CID 76844953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).